ID: ALA2442763

Max Phase: Preclinical

Molecular Formula: C19H14N2O3

Molecular Weight: 318.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(C(=O)O)c3ccc4[nH]ccc4c3n2)cc1

Standard InChI:  InChI=1S/C19H14N2O3/c1-24-12-4-2-11(3-5-12)17-10-15(19(22)23)13-6-7-16-14(8-9-20-16)18(13)21-17/h2-10,20H,1H3,(H,22,23)

Standard InChI Key:  DTDQPNDIFVDLDG-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: 318.33

Molecular Weight (Monoisotopic): 318.1004

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 75.21

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 3.76

CX LogD: 0.40

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.59

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