Details of the Drug

General Information of Drug (ID: DM5CPJ2)

Drug Name

BAY-73-1449

Synonyms

BAY-73-1449; SCHEMBL5906729; GTPL5851; (2S)-3-phenyl-2-[[6-[4-(phenylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid

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): 1

Molecular Weight (mw)

425.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H23N3O3
IUPAC Name: (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=NC=NC(=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m0/s1
InChIKey: RRYFPNITZGCUPZ-DEOSSOPVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostacyclin receptor (PTGIR)	TTOFYT1	PI2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostacyclin receptor (PTGIR)	DTT	PTGIR	7.12E-02	-0.13	-0.33

Molecular Expression Atlas (MEA)

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References

1	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. (Ligand id: 5851).
2	Vascular actions of the prostacyclin receptor antagonist BAY 73-1449 in the portal hypertensive rat. Eur J Pharmacol. 2008 Aug 20;590(1-3):322-6.