N-(3,4-Dimethoxyphenyl)-5-(4-guanidinophenyl)-1H-pyrazole-3-carboxamide hydrochloride

ID: ALA3596564

Chembl Id: CHEMBL3596564

PubChem CID: 122182870

Max Phase: Preclinical

Molecular Formula: C19H21ClN6O3

Molecular Weight: 380.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1OC.Cl

Standard InChI:  InChI=1S/C19H20N6O3.ClH/c1-27-16-8-7-13(9-17(16)28-2)22-18(26)15-10-14(24-25-15)11-3-5-12(6-4-11)23-19(20)21;/h3-10H,1-2H3,(H,22,26)(H,24,25)(H4,20,21,23);1H

Standard InChI Key:  QJTNAFQFWRFUJY-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

Calculated Properties

Molecular Weight: 380.41

Molecular Weight (Monoisotopic): 380.1597

AlogP: 2.65

#Rotatable Bonds: 6

Polar Surface Area: 138.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa: 7.98

CX LogP: 1.87

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -1.30

References

1. Zhao J, Sun N, Gao Y, Lv D, Liu Y, Jiang Y, Dong G, Chen Q, Li W, Zhou Y, Zhu J, Sheng C, Lv J.  (2014)  Discovery of novel guanidinophenylpyrazole human acrosin inhibitors by molecular hybridization,  5  (10): [10.1039/C4MD00160E]

Source

Source(1):

• Scientific Literature