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DBM-C5-VC-PAB-MMAE

CAT: 0931-T88757-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88757-01Size:10 mg
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CAS Number
1644228-55-6
Target
Drug-Linker Conjugates for ADC, Microtubule Associated
Related Pathways
Antibody-drug Conjugate/ADC Related, Cytoskeletal Signaling
Bioactivity
Compound 3a (DBM-C5-VC-PAB-MMAE) is a drug-linker conjugate designed for use in ADC synthesis. It consists of a linker with a maleimide moiety, DBM, coupled to the ADC toxin MMAE.
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(Br)=C(Br)C4=O)=O)[C@@H](C)C)=O)CCCNC(N)=O)=O)C=C3)=O)C)C(C)C)=O)[C@@H](C)C)=O)C)[C@H](CC)C)OC)=O)CCC2)[H]
Molecular Formula
C68H103Br2N11O15
Molecular Weight
1474.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dbm-C5-VC-pab-mmae
CAS Number1644228-55-6
PubChem CID171904645
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate
Molecular FormulaC68H103Br2N11O15
Molecular Weight1474.4
XLogP6.7
Topological Polar Surface Area347
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count39
Heavy Atom Count96
Formal Charge0
Complexity2630
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)C(=C(C4=O)Br)Br
InChI
InChI=1S/C68H103Br2N11O15/c1-15-41(8)57(49(94-13)36-51(83)80-35-23-27-48(80)59(95-14)42(9)60(85)73-43(10)58(84)45-24-18-16-19-25-45)78(11)66(91)55(39(4)5)77-63(88)56(40(6)7)79(12)68(93)96-37-44-29-31-46(32-30-44)74-61(86)47(26-22-33-72-67(71)92)75-62(87)54(38(2)3)76-50(82)28-20-17-21-34-81-64(89)52(69)53(70)65(81)90/h16,18-19,24-25,29-32,38-43,47-49,54-59,84H,15,17,20-23,26-28,33-37H2,1-14H3,(H,73,85)(H,74,86)(H,75,87)(H,76,82)(H,77,88)(H3,71,72,92)/t41-,42+,43+,47-,48-,49+,54-,55-,56-,57-,58+,59+/m0/s1
InChIKey
HUVBFPTZLBVBAA-KKUITVJMSA-N
Chemical Structure
2D Structure
2D structure of Dbm-C5-VC-pab-mmae
CAS: 1644228-55-6
CID: 171904645
Formula: C68H103Br2N11O15
MW: 1474.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1474.4
XLogP36.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count39
Exact Mass1473.59814
Monoisotopic Mass1471.60019
Topological Polar Surface Area347 Ų
Heavy Atom Count96
Formal Charge0
Complexity2630
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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