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DBCO-HS-PEG2-VA-PABC-SG3199

CAT: 0931-T212445-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212445-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3052634-58-6
Target
DNA Alkylator/Crosslinker, Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related, DNA Damage/DNA Repair
Bioactivity
DBCO-HS-PEG2-VA-PABC-SG3199 is a drug-linker conjugate for ADC (antibody-drug conjugate) that features a SG3199-based DNA minor groove cross-linking agent and a cleavable linker. This compound is suitable for the synthesis of ADCs.
Smiles
C(OCC1=CC=C(NC([C@@H](NC([C@@H](NC(COCCOCCNS(NC(CCCC(=O)N2C=3C(C#CC=4C(C2)=CC=CC4)=CC=CC3)=O)(=O)=O)=O)C(C)C)=O)C)=O)C=C1)(=O)N5C=6C(C(=O)N7[C@]([C@@H]5O)(CC(C)=C7)[H])=CC(OC)=C(OCCCCCOC8=C(OC)C=C9C(=C8)N=C[C@]%10(N(C9=O)C=C(C)C%10)[H])C6
Molecular Formula
C75H86N10O18S
Molecular Weight
1447.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]sulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CAS Number3052634-58-6
PubChem CID178203452
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]sulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
Molecular FormulaC75H86N10O18S
Molecular Weight1447.6
XLogP5.5
Topological Polar Surface Area349
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Heavy Atom Count104
Formal Charge0
Complexity3270
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)COCCOCCNS(=O)(=O)NC(=O)CCCC(=O)N8CC9=CC=CC=C9C#CC1=CC=CC=C18)OC
InChI
InChI=1S/C75H86N10O18S/c1-46(2)69(80-67(87)45-100-33-32-99-31-28-77-104(95,96)81-66(86)20-15-21-68(88)83-43-53-18-10-9-16-51(53)24-25-52-17-11-12-19-59(52)83)71(90)78-49(5)70(89)79-54-26-22-50(23-27-54)44-103-75(94)85-60-39-65(63(98-7)37-57(60)73(92)84-42-48(4)35-61(84)74(85)93)102-30-14-8-13-29-101-64-38-58-56(36-62(64)97-6)72(91)82-41-47(3)34-55(82)40-76-58/h9-12,16-19,22-23,26-27,36-42,46,49,55,61,69,74,77,93H,8,13-15,20-21,28-35,43-45H2,1-7H3,(H,78,90)(H,79,89)(H,80,87)(H,81,86)/t49-,55-,61-,69-,74-/m0/s1
InChIKey
JTJFXFAECJLDQV-YGMIYWAOSA-N
Chemical Structure
2D Structure
2D structure of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]sulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CAS: 3052634-58-6
CID: 178203452
Formula: C75H86N10O18S
MW: 1447.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1447.6
XLogP35.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Exact Mass1446.58422711
Monoisotopic Mass1446.58422711
Topological Polar Surface Area349 Ų
Heavy Atom Count104
Formal Charge0
Complexity3270
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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