ID: ALA2397617

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O

Molecular Weight: 362.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc(Cl)c(Cl)cc1C1=NN(C(=O)CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C18H17Cl2N3O/c19-14-10-13(16(21)11-15(14)20)17-8-9-23(22-17)18(24)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9,21H2

Standard InChI Key:  NGEALOHVDQEIAD-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: 362.26

Molecular Weight (Monoisotopic): 361.0749

AlogP: 4.14

#Rotatable Bonds: 4

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: 2.02

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.87

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