ID: ALA2440145

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(CO)c3ccc4[nH]ccc4c3n2)cc1

Standard InChI:  InChI=1S/C19H16N2O2/c1-23-14-4-2-12(3-5-14)18-10-13(11-22)15-6-7-17-16(8-9-20-17)19(15)21-18/h2-10,20,22H,11H2,1H3

Standard InChI Key:  ALOHBKMCGIQNSY-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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 58.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.21

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