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

ID: ALA3596560

Chembl Id: CHEMBL3596560

PubChem CID: 122182865

Max Phase: Preclinical

Molecular Formula: C17H16BrClN6O

Molecular Weight: 399.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)n[nH]2)cc1

Standard InChI:  InChI=1S/C17H15BrN6O.ClH/c18-11-2-1-3-13(8-11)21-16(25)15-9-14(23-24-15)10-4-6-12(7-5-10)22-17(19)20;/h1-9H,(H,21,25)(H,23,24)(H4,19,20,22);1H

Standard InChI Key:  NFHLUTIMMNCBFU-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: 399.25

Molecular Weight (Monoisotopic): 398.0491

AlogP: 3.40

#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: 8.25

CX LogP: 2.92

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -1.69

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