ID: ALA2397618

Max Phase: Preclinical

Molecular Formula: C18H19N3O2

Molecular Weight: 309.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N)c(C2=NN(C(=O)Cc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C18H19N3O2/c1-23-14-7-8-16(19)15(12-14)17-9-10-21(20-17)18(22)11-13-5-3-2-4-6-13/h2-8,12H,9-11,19H2,1H3

Standard InChI Key:  UDMXXIAQJBIXEU-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: 309.37

Molecular Weight (Monoisotopic): 309.1477

AlogP: 2.46

#Rotatable Bonds: 4

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: 3.45

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.82

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