ID: ALA2397626

Max Phase: Preclinical

Molecular Formula: C20H23N3O4

Molecular Weight: 369.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(C2=NN(C(=O)Cc3ccccc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C20H23N3O4/c1-25-16-12-14(21)18(20(27-3)19(16)26-2)15-9-10-23(22-15)17(24)11-13-7-5-4-6-8-13/h4-8,12H,9-11,21H2,1-3H3

Standard InChI Key:  YVUVRRXCAZLESA-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: 369.42

Molecular Weight (Monoisotopic): 369.1689

AlogP: 2.47

#Rotatable Bonds: 6

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: 2.86

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -0.41

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