ID: ALA2397619

Max Phase: Preclinical

Molecular Formula: C19H21N3O2

Molecular Weight: 323.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C19H21N3O2/c1-24-15-8-9-17(20)16(13-15)18-11-12-22(21-18)19(23)10-7-14-5-3-2-4-6-14/h2-6,8-9,13H,7,10-12,20H2,1H3

Standard InChI Key:  KWSKOZWDEAWBBC-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: 323.40

Molecular Weight (Monoisotopic): 323.1634

AlogP: 2.85

#Rotatable Bonds: 5

Polar Surface Area: 67.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.46

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.74

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