ID: ALA2442770

Max Phase: Preclinical

Molecular Formula: C15H14N2O2

Molecular Weight: 254.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc(C)nc2c1ccc1[nH]ccc12

Standard InChI:  InChI=1S/C15H14N2O2/c1-3-19-15(18)12-8-9(2)17-14-10(12)4-5-13-11(14)6-7-16-13/h4-8,16H,3H2,1-2H3

Standard InChI Key:  CXNWCEFKOJOJQY-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: 254.29

Molecular Weight (Monoisotopic): 254.1055

AlogP: 3.20

#Rotatable Bonds: 2

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.91

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