ID: ALA3423237

Max Phase: Preclinical

Molecular Formula: C23H21N3

Molecular Weight: 339.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H21N3/c1-18-12-14-21(15-13-18)24-16-20-17-26(22-10-6-3-7-11-22)25-23(20)19-8-4-2-5-9-19/h2-15,17,24H,16H2,1H3

Standard InChI Key:  HBUQBRAPMNUSAQ-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: 339.44

Molecular Weight (Monoisotopic): 339.1735

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.23

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.76

References

1. Fioravanti R, Desideri N, Biava M, Droghini P, Atzori EM, Ibba C, Collu G, Sanna G, Delogu I, Loddo R..  (2015)  N-((1,3-Diphenyl-1H-pyrazol-4-yl)methyl)anilines: A novel class of anti-RSV agents.,  25  (11): [PMID:25913116] [10.1016/j.bmcl.2015.04.006]

Source

Source(1):

• Scientific Literature