ID: ALA2442760

Max Phase: Preclinical

Molecular Formula: C23H20N4

Molecular Weight: 352.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1ccc2c3c(Cn4ccnc4)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C23H20N4/c1-2-27-12-10-19-22(27)9-8-20-23(19)18(15-26-13-11-24-16-26)14-21(25-20)17-6-4-3-5-7-17/h3-14,16H,2,15H2,1H3

Standard InChI Key:  ZFYXQRAKMAWFHN-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: 352.44

Molecular Weight (Monoisotopic): 352.1688

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 35.64

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: 6.46

CX LogP: 4.67

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -1.37

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