Name: MC-Val-Cit-PAB-Ispinesib
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HIT ID:HIT218832960
Cas No:
Common Name:MC-Val-Cit-PAB-Ispinesib
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-(3-{N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-1-(4-methylphenyl)formamido}propyl)carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-(3-{N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-1-(4-methylphenyl)formamido}propyl)carbamate
InChIKey:HIVIYIANVWSPBA-FUJQAITOSA-N

Molecular Formula:C59H71ClN10O10
Molecular Weight:1115.73
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN([C@H](C(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(=O)c2ccc(C)cc2)cc1
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN([C@H](C(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(=O)c2ccc(C)cc2)cc1

MC-Val-Cit-PAB-Ispinesib (Compound 509) is a potent Eg5 inhibitor and a click chemistry reagent [1].

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