ID: ALA2442765

Max Phase: Preclinical

Molecular Formula: C20H16N2O2

Molecular Weight: 316.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc2c3c(C(=O)O)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C20H16N2O2/c1-2-22-11-10-14-18(22)9-8-16-19(14)15(20(23)24)12-17(21-16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,23,24)

Standard InChI Key:  SKCGWWNBQCCJCL-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: 316.36

Molecular Weight (Monoisotopic): 316.1212

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.54

CX Basic pKa:

CX LogP: 4.50

CX LogD: 1.14

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.04

References

1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G..  (2013)  Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors.,  56  (19): [PMID:24025069] [10.1021/jm400377z]

Source

Source(1):

• Scientific Literature