ID: ALA2397624

Max Phase: Preclinical

Molecular Formula: C16H21N3O4

Molecular Weight: 319.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(C2=NN(C(=O)C3CC3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C16H21N3O4/c1-21-12-8-10(17)13(15(23-3)14(12)22-2)11-6-7-19(18-11)16(20)9-4-5-9/h8-9H,4-7,17H2,1-3H3

Standard InChI Key:  DBTOYLKXXKKZJB-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: 319.36

Molecular Weight (Monoisotopic): 319.1532

AlogP: 1.64

#Rotatable Bonds: 5

Polar Surface Area: 86.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.35

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