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CBP-1018

CAT: 0931-TP2962-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2962-02Size:50 mg
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CAS Number
2923068-30-6
Target
TRP/TRPV Channel
Related Pathways
Membrane transporter/Ion channel
Bioactivity
CBP-1018 is a peptide-drug conjugate (PDC) composed of a dual-targeting ligand for FRα/TRPV6, linked to Monomethylauristatin E. It holds promise for research in the field of breast cancer.
Smiles
[C@H]([C@H](C(N[C@@H]([C@@H](O)C1=CC=CC=C1)C)=O)C)(OC)[C@]2(N(C(C[C@H]([C@@H](N(C([C@@H](NC([C@@H](N(C(OCC3=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN4C(=O)C(SC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CC5=CC=C(CNC(NCCCC[C@H](NC(N[C@@H](CCC(O)=O)C(O)=O)=O)C(O)=O)=O)C=C5)=O)CC(O)=O)=O)CC(O)=O)=O)CCCCN)=O)C(N[C@@H](CCCCNC(CC[C@H](NC(=O)C6=CC=C(NCC=7N=C8C(NC7)=NC(N)=NC8=O)C=C6)C(O)=O)=O)C(N)=O)=O)CC4=O)=O)[C@@H](C)C)=O)CCCNC(N)=O)=O)C=C3)=O)C)[C@H](C)C)=O)C(C)C)=O)C)[C@H](CC)C)OC)=O)CCC2)[H]
Molecular Formula
C132H192N30O38S
Molecular Weight
2839.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-8H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS Number2923068-30-6
PubChem CID172638719
IUPAC Name(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-8H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC132H192N30O38S
Molecular Weight2839.2
XLogP-2.7
Topological Polar Surface Area1060
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count42
Rotatable Bond Count90
Heavy Atom Count201
Formal Charge0
Complexity6640
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)CC(C4=O)SC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)C5=CC=C(C=C5)NCC6=CNC7=NC(=NC(=O)C7=N6)N)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC8=CC=C(C=C8)CNC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C132H192N30O38S/c1-15-73(8)108(94(198-13)63-99(166)161-59-29-36-93(161)110(199-14)74(9)113(176)143-75(10)109(174)79-30-18-16-19-31-79)159(11)124(187)105(71(4)5)156-122(185)107(72(6)7)160(12)132(197)200-68-78-42-46-82(47-43-78)145-115(178)86(35-28-57-138-129(136)194)149-120(183)104(70(2)3)155-97(164)37-20-17-27-58-162-100(167)64-95(123(162)186)201-69-92(119(182)147-84(111(134)175)32-22-25-55-137-96(163)52-50-88(126(190)191)150-114(177)80-44-48-81(49-45-80)140-66-83-67-141-112-106(144-83)121(184)158-128(135)157-112)152-116(179)85(33-21-24-54-133)148-118(181)91(62-103(172)173)151-117(180)90(61-102(170)171)146-98(165)60-76-38-40-77(41-39-76)65-142-130(195)139-56-26-23-34-87(125(188)189)153-131(196)154-89(127(192)193)51-53-101(168)169/h16,18-19,30-31,38-49,67,70-75,84-95,104-105,107-110,140,174H,15,17,20-29,32-37,50-66,68-69,133H2,1-14H3,(H2,134,175)(H,137,163)(H,143,176)(H,145,178)(H,146,165)(H,147,182)(H,148,181)(H,149,183)(H,150,177)(H,151,180)(H,152,179)(H,155,164)(H,156,185)(H,168,169)(H,170,171)(H,172,173)(H,188,189)(H,190,191)(H,192,193)(H3,136,138,194)(H2,139,142,195)(H2,153,154,196)(H3,135,141,157,158,184)/t73-,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,104-,105-,107-,108-,109+,110+/m0/s1
InChIKey
AIUTZMZRGHJDBD-KMSGGSMTSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-8H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS: 2923068-30-6
CID: 172638719
Formula: C132H192N30O38S
MW: 2839.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2839.2
XLogP3-2.7
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count42
Rotatable Bond Count90
Exact Mass2838.3768078
Monoisotopic Mass2837.3734530
Topological Polar Surface Area1060 Ų
Heavy Atom Count201
Formal Charge0
Complexity6640
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19069638-01CBP-1018
HY-150724-01ODN 1018
MBS5780546CI-1018
HY-P3361IDR-1018
HY-150724C-01ODN 1018 (sodium)
MBS5802136Antibiotic PF 1018
HY-P3361A-01IDR-1018 (acetate)
GTR19133728-01IDR-1018 acetate
NBP2-31142SSCpG oligodeoxynucleotides Mouse (1018)
HY-150724B-01FITC-labeled ODN 1018 (sodium)

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