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MC-Val-Cit-PAB-MMAF

CAT: 1568-C04347-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C04347-1mgSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
863971-17-9
Synonyms
Vc-MMAF
Additionnal Information
MC-Val-Cit-PAB-MMAF (Vc-MMAF) is a drug-linker conjugate for ADC by using the tubulin inhibitor, MMAF (HY-15579), linked via cathepsin cleavable MC-Val-Cit-PAB (HY-78738) . MC-Val-Cit-PAB-MMAF shows antitumor activity.
Storage Conditions
3 years-20°C powder 2 years-80°C in solvent

Chemical Information

MC-Val-Cit-PAB-MMAF
CAS Number863971-17-9
PubChem CID56597792
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Molecular FormulaC68H103N11O16
Molecular Weight1330.6
XLogP5.2
Topological Polar Surface Area364
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count40
Heavy Atom Count95
Formal Charge0
Complexity2590
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](CC2=CC=CC=C2)C(=O)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=CC4=O
InChI
InChI=1S/C68H103N11O16/c1-14-43(8)59(51(93-12)38-55(83)78-36-22-26-50(78)60(94-13)44(9)61(84)73-49(66(89)90)37-45-23-17-15-18-24-45)76(10)65(88)57(41(4)5)75-64(87)58(42(6)7)77(11)68(92)95-39-46-28-30-47(31-29-46)71-62(85)48(25-21-34-70-67(69)91)72-63(86)56(40(2)3)74-52(80)27-19-16-20-35-79-53(81)32-33-54(79)82/h15,17-18,23-24,28-33,40-44,48-51,56-60H,14,16,19-22,25-27,34-39H2,1-13H3,(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,75,87)(H,89,90)(H3,69,70,91)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59-,60+/m0/s1
InChIKey
BDITVJHHJUTHBB-DNIGJBFUSA-N
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-MMAF
CAS: 863971-17-9
CID: 56597792
Formula: C68H103N11O16
MW: 1330.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1330.6
XLogP35.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count40
Exact Mass1329.75842624
Monoisotopic Mass1329.75842624
Topological Polar Surface Area364 Ų
Heavy Atom Count95
Formal Charge0
Complexity2590
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T18326-01MC-Val-Cit-PAB-MMAF
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M19787-01MC-Val-Cit-PAB

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