ID: ALA2397623

Max Phase: Preclinical

Molecular Formula: C20H23N3O3

Molecular Weight: 353.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)cc1OC

Standard InChI:  InChI=1S/C20H23N3O3/c1-25-18-12-15(16(21)13-19(18)26-2)17-10-11-23(22-17)20(24)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,21H2,1-2H3

Standard InChI Key:  XJNGMKRRNMDPKD-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: 353.42

Molecular Weight (Monoisotopic): 353.1739

AlogP: 2.86

#Rotatable Bonds: 6

Polar Surface Area: 77.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.12

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.52

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