ID: ALA2397620

Max Phase: Preclinical

Molecular Formula: C15H19N3O3

Molecular Weight: 289.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(C2=NN(C(=O)C3CC3)CC2)cc1OC

Standard InChI:  InChI=1S/C15H19N3O3/c1-20-13-7-10(11(16)8-14(13)21-2)12-5-6-18(17-12)15(19)9-3-4-9/h7-9H,3-6,16H2,1-2H3

Standard InChI Key:  JEKMHESVSYKGNO-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: 289.34

Molecular Weight (Monoisotopic): 289.1426

AlogP: 1.63

#Rotatable Bonds: 4

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: 3.08

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.55

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