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MC-Val-Cit-PAB (GMP)

CAT: 0804-HY-78738GSize: 1 EachDry Ice: NoHazardous: No
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Description
MC-Val-Cit-PAB GMP is a GMP grade MC-Val-Cit-PAB. MC-Val-Cit-PAB is an intermediate in the synthesis of VcMMAE (HY-15575), which is a Drug-Linker Conjugates for ADC. Monomethyl auristatin E can be used to inhibit Microtubule/Tubulin as ADC Cytotoxin.
CAS Number
159857-80-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
ADC Linker
Type
GMP Small Molecules
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mc-val-cit-pab-gmp.html
Solubility
10 mM in DMSO
Smiles
CC(C)[C@@H](C(N[C@@H](CCCNC(N)=O)C(NC1=CC=C(CO)C=C1)=O)=O)NC(CCCCCN2C(C=CC2=O)=O)=O
Molecular Formula
C28H40N6O7
Molecular Weight
572.65
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Anti-cd70 antibody-drug conjugates and their use for the treatment of cancer and immune disorders
Shipping Conditions
Room temperature
Scientific Category
GMP Small Molecules
Clinical Information
No Development Reported

Chemical Information

N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide
CAS Number159857-80-4
PubChem CID57544445
IUPAC NameN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
Molecular FormulaC28H40N6O7
Molecular Weight572.7
XLogP0
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity944
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1
InChIKey
AMKBTTRWLGVRER-OFVILXPXSA-N
Chemical Structure
2D Structure
2D structure of N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide
CAS: 159857-80-4
CID: 57544445
Formula: C28H40N6O7
MW: 572.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.7
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass572.29584764
Monoisotopic Mass572.29584764
Topological Polar Surface Area200 Ų
Heavy Atom Count41
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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