Details of the Drug

General Information of Drug (ID: DM6RVTO)

Drug Name

PD159790

Synonyms

PD-159790

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

450.24

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H18F3IN4
IUPAC Name: N-(1-ethylpiperidin-3-yl)-6-iodo-2-(trifluoromethyl)quinazolin-4-amine
Canonical SMILES: CCN1CCCC(C1)NC2=NC(=NC3=C2C=C(C=C3)I)C(F)(F)F
InChI: InChI=1S/C16H18F3IN4/c1-2-24-7-3-4-11(9-24)21-14-12-8-10(20)5-6-13(12)22-15(23-14)16(17,18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,21,22,23)
InChIKey: IRWWFCJIOHCTMV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin-converting enzyme 1 (ECE1)	TTQ9RYT	ECE1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Evidence for intracellular endothelin-converting enzyme-2 expression in cultured human vascular endothelial cells. Circ Res. 1999 Apr 30;84(8):891-6.
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1615).