ID: ALA2442764

Max Phase: Preclinical

Molecular Formula: C13H10N2O2

Molecular Weight: 226.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(=O)O)c2ccc3[nH]ccc3c2n1

Standard InChI:  InChI=1S/C13H10N2O2/c1-7-6-10(13(16)17)8-2-3-11-9(4-5-14-11)12(8)15-7/h2-6,14H,1H3,(H,16,17)

Standard InChI Key:  GIFOQAYRZVMXPC-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: 226.24

Molecular Weight (Monoisotopic): 226.0742

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa: 0.24

CX LogP: 2.02

CX LogD: -1.34

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -0.68

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