5-(4-Guanidinophenyl)-N-(4-(phenylamino)phenyl)-1H-pyrazole-3-carboxamide hydrochloride

ID: ALA3596566

Chembl Id: CHEMBL3596566

PubChem CID: 86567056

Max Phase: Preclinical

Molecular Formula: C23H21N7O

Molecular Weight: 411.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(Nc4ccccc4)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C23H21N7O/c24-23(25)28-19-8-6-15(7-9-19)20-14-21(30-29-20)22(31)27-18-12-10-17(11-13-18)26-16-4-2-1-3-5-16/h1-14,26H,(H,27,31)(H,29,30)(H4,24,25,28)

Standard InChI Key:  UMRJGHVQMZQRCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3596566

   N-(4-anilinophenyl)-3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazole-5-carboxamide

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: 411.47

Molecular Weight (Monoisotopic): 411.1808

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 131.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.76

CX Basic pKa: 8.12

CX LogP: 3.61

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -1.22

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