Details of the Drug

General Information of Drug (ID: DMO2EXW)

Drug Name

SB-731489

Synonyms

SB-731489; CHEMBL436624; N-(3-Aminopropyl)-N-{(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-3,4-dihydro-2-quinazolinyl]-2-methylpropyl}-3-fluoro-4-methylbenzamide; BDBM50220156

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

535

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C30H32ClFN4O2
IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
Canonical SMILES: CC1=C(C=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)F
InChI: InChI=1S/C30H32ClFN4O2/c1-19(2)27(35(15-7-14-33)29(37)22-11-10-20(3)25(32)16-22)28-34-26-17-23(31)12-13-24(26)30(38)36(28)18-21-8-5-4-6-9-21/h4-6,8-13,16-17,19,27H,7,14-15,18,33H2,1-3H3/t27-/m1/s1
InChIKey: FSWMJRIVQDJZRP-HHHXNRCGSA-N

Cross-matching ID

PubChem CID: 16034829
TTD ID: D0M3VA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kinesin spindle messenger RNA (KIF11 mRNA)	TTBGTCW	KIF11_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel ATP-competitive kinesin spindle protein inhibitors. J Med Chem. 2007 Oct 4;50(20):4939-52.