Ispinesib (SB-715992)

Key facts

CAS number

336113-53-2

Purity

>98%

Form

Solid

form

Molecular weight

517.1 Da

Molecular formula

C₃₀H₃₃ClN₄O₂

PubChem

6851740

Nature

Synthetic

Solubility

Soluble in DMSO to 50 mM

Soluble in ethanol to 100 mM

Biochemical name

Ispinesib

Biological description

A potent, selective and reversible allosteric inhibitor of KSP with IC₅₀ value of 0.5 nM. Often combines with chemotherapy drugs to tumor treatment.

Canonical smiles

CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C

Isomeric smiles

CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C

InChi

InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

InChiKey

QJZRFPJCWMNVAV-HHHXNRCGSA-N

IUPAC Name

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide