ID: ALA2397630

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O

Molecular Weight: 313.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(Cl)cc1C1=NN(C(=O)Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C17H16ClN3O/c18-13-6-7-15(19)14(11-13)16-8-9-21(20-16)17(22)10-12-4-2-1-3-5-12/h1-7,11H,8-10,19H2

Standard InChI Key:  LETBMTBATMJOFV-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: 313.79

Molecular Weight (Monoisotopic): 313.0982

AlogP: 3.10

#Rotatable Bonds: 3

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: 2.45

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -1.14

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