ID: ALA201138

Max Phase: Preclinical

Molecular Formula: C21H15BrO4

Molecular Weight: 411.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1

Standard InChI:  InChI=1S/C21H15BrO4/c22-17-7-11-19(12-8-17)26-18-9-5-16(6-10-18)21(25)15-3-1-14(2-4-15)13-20(23)24/h1-12H,13H2,(H,23,24)

Standard InChI Key:  XVHMPUZJYISELN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 411.25

Molecular Weight (Monoisotopic): 410.0154

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 5.34

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.36

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