ID: ALA2442757

Max Phase: Preclinical

Molecular Formula: C22H18N4O

Molecular Weight: 354.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1

Standard InChI:  InChI=1S/C22H18N4O/c1-27-17-4-2-15(3-5-17)21-12-16(13-26-11-10-23-14-26)18-6-7-20-19(8-9-24-20)22(18)25-21/h2-12,14,24H,13H2,1H3

Standard InChI Key:  OXKAJZZOXOQXJH-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: 354.41

Molecular Weight (Monoisotopic): 354.1481

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 55.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.46

CX LogP: 3.93

CX LogD: 3.90

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.01

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