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Val-Cit-PAB-MMAE

CAT: 0931-T18867-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T18867-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
644981-35-1
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Purity
0.9966
Bioactivity
Val-Cit-PAB-MMAE is a drug-linker conjugate for ADC. Val-Cit-PAB-MMAE contains the ADCs linker (peptide Val-Cit-PAB) and a potent tubulin inhibitor MMAE . MMAE a potent mitotic inhibitor by inhibiting tubulin polymerization[1].
Smiles
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)C(C)C
Molecular Formula
C58H94N10O12
Molecular Weight
1123.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

VC-Pab-mmae
CAS Number644981-35-1
PubChem CID88914158
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)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 FormulaC58H94N10O12
Molecular Weight1123.4
XLogP4.4
Topological Polar Surface Area306
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Heavy Atom Count80
Formal Charge0
Complexity1980
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)N
InChI
InChI=1S/C58H94N10O12/c1-15-36(8)49(44(78-13)31-45(69)68-30-20-24-43(68)51(79-14)37(9)52(71)62-38(10)50(70)40-21-17-16-18-22-40)66(11)56(75)47(34(4)5)65-55(74)48(35(6)7)67(12)58(77)80-32-39-25-27-41(28-26-39)63-53(72)42(23-19-29-61-57(60)76)64-54(73)46(59)33(2)3/h16-18,21-22,25-28,33-38,42-44,46-51,70H,15,19-20,23-24,29-32,59H2,1-14H3,(H,62,71)(H,63,72)(H,64,73)(H,65,74)(H3,60,61,76)/t36-,37+,38+,42-,43-,44+,46-,47-,48-,49-,50+,51+/m0/s1
InChIKey
WZEAGSMYTVSXQA-XZZQEHRXSA-N
Chemical Structure
2D Structure
2D structure of VC-Pab-mmae
CAS: 644981-35-1
CID: 88914158
Formula: C58H94N10O12
MW: 1123.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1123.4
XLogP34.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Exact Mass1122.70526847
Monoisotopic Mass1122.70526847
Topological Polar Surface Area306 Ų
Heavy Atom Count80
Formal Charge0
Complexity1980
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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