ID: ALA2397628

Max Phase: Preclinical

Molecular Formula: C17H17N3O

Molecular Weight: 279.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1C1=NN(C(=O)Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C17H17N3O/c18-15-9-5-4-8-14(15)16-10-11-20(19-16)17(21)12-13-6-2-1-3-7-13/h1-9H,10-12,18H2

Standard InChI Key:  AUXONFIRNMUVRW-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: 279.34

Molecular Weight (Monoisotopic): 279.1372

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 58.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.12

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.84

References

1. Carrión MD, Chayah M, Entrena A, López A, Gallo MA, Acuña-Castroviejo D, Camacho ME..  (2013)  Synthesis and biological evaluation of 4,5-dihydro-1H-pyrazole derivatives as potential nNOS/iNOS selective inhibitors. Part 2: Influence of diverse substituents in both the phenyl moiety and the acyl group.,  21  (14): [PMID:23735830] [10.1016/j.bmc.2013.05.016]

Source

Source(1):

• Scientific Literature