4-[4-(benzoylamino)benzoyl]benzoic acid

ID: ALA201651

Chembl Id: CHEMBL201651

PubChem CID: 11681722

Max Phase: Preclinical

Molecular Formula: C21H15NO4

Molecular Weight: 345.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-[4-(Benzoylamino)Benzoyl]Benzoic Acid | 4-[4-(benzoylamino)benzoyl]benzoic acid|CHEMBL201651|PD182003

Canonical SMILES:  O=C(O)c1ccc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C21H15NO4/c23-19(14-6-8-17(9-7-14)21(25)26)15-10-12-18(13-11-15)22-20(24)16-4-2-1-3-5-16/h1-13H,(H,22,24)(H,25,26)

Standard InChI Key:  FKMULXSKUTZDBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201651

   4-[4-(Benzoylamino)benzoyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.35

Molecular Weight (Monoisotopic): 345.1001

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.73

References

1. Salem OI, Frotscher M, Scherer C, Neugebauer A, Biemel K, Streiber M, Maas R, Hartmann RW..  (2006)  Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids.,  49  (2): [PMID:16420060] [10.1021/jm050728w]

Source

Source(1):

• Scientific Literature