ID: ALA2442772

Max Phase: Preclinical

Molecular Formula: C18H14N2O

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1cc(-c2ccccc2)nc2c1ccc1[nH]ccc12

Standard InChI:  InChI=1S/C18H14N2O/c21-11-13-10-17(12-4-2-1-3-5-12)20-18-14(13)6-7-16-15(18)8-9-19-16/h1-10,19,21H,11H2

Standard InChI Key:  ZLNKXHXZWLMUNM-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: 274.32

Molecular Weight (Monoisotopic): 274.1106

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.35

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.24

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