ID: ALA2442771

Max Phase: Preclinical

Molecular Formula: C22H20N2O2

Molecular Weight: 344.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc(-c2ccccc2)nc2ccc3c(ccn3CC)c12

Standard InChI:  InChI=1S/C22H20N2O2/c1-3-24-13-12-16-20(24)11-10-18-21(16)17(22(25)26-4-2)14-19(23-18)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3

Standard InChI Key:  PYLPOLKFNUFZTJ-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: 344.41

Molecular Weight (Monoisotopic): 344.1525

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.76

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.16

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