Details of the Drug

General Information of Drug (ID: DMS2RHE)

Drug Name

CP-470,711

Synonyms

CP-470711; CHEMBL36514; SCHEMBL6294633; BDBM50113494; LS-135453

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): 0

Molecular Weight (mw)

358.4

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H26N6O2
IUPAC Name: (1R)-1-[4-[(3S,5R)-4-[2-[(1R)-1-hydroxyethyl]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
Canonical SMILES: C[C@@H]1CN(C[C@@H](N1C2=NC(=NC=C2)[C@@H](C)O)C)C3=NC(=NC=C3)[C@@H](C)O
InChI: InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKey: ATNZXIACLONSSN-XJFOESAGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sorbitoldehydrogenase (SORD)	TTLSRBZ	DHSO_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Sorbitol dehydrogenase: a novel target for adjunctive protection of ischemic myocardium. FASEB J. 2003 Dec;17(15):2331-3.