ID: ALA2442756

Max Phase: Preclinical

Molecular Formula: C21H16N4

Molecular Weight: 324.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1

Standard InChI:  InChI=1S/C21H16N4/c1-2-4-15(5-3-1)20-12-16(13-25-11-10-22-14-25)17-6-7-19-18(8-9-23-19)21(17)24-20/h1-12,14,23H,13H2

Standard InChI Key:  QFEGGVFNZHCEMI-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: 324.39

Molecular Weight (Monoisotopic): 324.1375

AlogP: 4.63

#Rotatable Bonds: 3

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.46

CX LogP: 4.09

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.10

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