N-(4-(tert-Butyl)phenyl)-5-(4-guanidinophenyl)-1H-pyrazole-3-carboxamide hydrochloride

ID: ALA3596562

Chembl Id: CHEMBL3596562

PubChem CID: 122182867

Max Phase: Preclinical

Molecular Formula: C21H25ClN6O

Molecular Weight: 376.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1.Cl

Standard InChI:  InChI=1S/C21H24N6O.ClH/c1-21(2,3)14-6-10-15(11-7-14)24-19(28)18-12-17(26-27-18)13-4-8-16(9-5-13)25-20(22)23;/h4-12H,1-3H3,(H,24,28)(H,26,27)(H4,22,23,25);1H

Standard InChI Key:  UMYVZVXWLJKDHO-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: 376.46

Molecular Weight (Monoisotopic): 376.2012

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 119.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.76

CX Basic pKa: 8.12

CX LogP: 3.72

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -1.41

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