ID: ALA2442766

Max Phase: Preclinical

Molecular Formula: C18H12N2O2

Molecular Weight: 288.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C2=CC(=O)c3ccc4c(c3=N2)=CC=N4)c1

Standard InChI:  InChI=1S/C18H12N2O2/c1-22-12-4-2-3-11(9-12)16-10-17(21)14-5-6-15-13(7-8-19-15)18(14)20-16/h2-10H,1H3

Standard InChI Key:  KDWQDJCWTDPTRS-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: 288.31

Molecular Weight (Monoisotopic): 288.0899

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.70

CX LogP: 1.99

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: 0.56

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