ID: ALA2397632

Max Phase: Preclinical

Molecular Formula: C13H13Cl2N3O

Molecular Weight: 298.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc(Cl)c(Cl)cc1C1=NN(C(=O)C2CC2)CC1

Standard InChI:  InChI=1S/C13H13Cl2N3O/c14-9-5-8(11(16)6-10(9)15)12-3-4-18(17-12)13(19)7-1-2-7/h5-7H,1-4,16H2

Standard InChI Key:  HYRBDQKGNSRNJP-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: 298.17

Molecular Weight (Monoisotopic): 297.0436

AlogP: 2.92

#Rotatable Bonds: 2

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: 1.80

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.00

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