ID: ALA2442755

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc2c3c(CO)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C20H18N2O/c1-2-22-11-10-16-19(22)9-8-17-20(16)15(13-23)12-18(21-17)14-6-4-3-5-7-14/h3-12,23H,2,13H2,1H3

Standard InChI Key:  MVENATTTZJCAFR-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: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.18

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -0.73

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