Details of the Drug

General Information of Drug (ID: DMOWGT3)

Drug Name

(E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic acid

Synonyms

CHEMBL201736; (E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

344.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H16O4
IUPAC Name: (E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)/C=C/C(=O)O
InChI: InChI=1S/C22H16O4/c23-21(24)15-8-16-6-9-17(10-7-16)22(25)18-11-13-20(14-12-18)26-19-4-2-1-3-5-19/h1-15H,(H,23,24)/b15-8+
InChIKey: UXUCKEBTHPCTFJ-OVCLIPMQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 5-alpha-reductase 1 (SRD5A1)	TTTU72V	S5A1_HUMAN	Inhibitor	[1]
Steroid 5-alpha-reductase 2 (SRD5A2)	TTT02K8	S5A2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids. J Med Chem. 2006 Jan 26;49(2):748-59.