Details of the Drug

General Information of Drug (ID: DMP2BWX)

Drug Name
Ispinesib
Synonyms SB-715992; Ispinesib (SB-715992 /CK0238273); SB-715992, CK0238273,Ispinesib; N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
Indication
Disease Entry ICD 11 Status REF
Head and neck cancer 2D42 Phase 2 [1]
Ovarian cancer 2C73 Phase 2 [1]
Renal cell carcinoma 2C90 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 517.1
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H33ClN4O2
IUPAC Name
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
Canonical 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
Cross-matching ID
PubChem CID
6851740
ChEBI ID
CHEMBL228814
CAS Number
336113-53-2
UNII
BKT5F9C2NI
DrugBank ID
DB06188
TTD ID
D0PW4N
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kinesin-like protein KIF11 (KIF11) TTTRP0H KIF11_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Head and neck cancer
ICD Disease Classification 2D42
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Kinesin-like protein KIF11 (KIF11) DTT KIF11 5.72E-26 -1.17 -1.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00095628) SB-715992 in Treating Patients With Recurrent or Metastatic Head and Neck Cancer. U.S. National Institutes of Health.
2 Initial testing (stage 1) of the kinesin spindle protein inhibitor ispinesib by the pediatric preclinical testing program. Pediatr Blood Cancer. 2009 Dec 15;53(7):1255-63.