ID: ALA2442754

Max Phase: Preclinical

Molecular Formula: C13H12N2O

Molecular Weight: 212.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(CO)c2ccc3[nH]ccc3c2n1

Standard InChI:  InChI=1S/C13H12N2O/c1-8-6-9(7-16)10-2-3-12-11(4-5-14-12)13(10)15-8/h2-6,14,16H,7H2,1H3

Standard InChI Key:  GWAAXHGKCJZRCZ-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: 212.25

Molecular Weight (Monoisotopic): 212.0950

AlogP: 2.52

#Rotatable Bonds: 1

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: 2.70

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.65

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