N-(3-fluoro-4-((2-(4-((4-methylpiperazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

ID: ALA5276696

Chembl Id: CHEMBL5276696

Max Phase: Preclinical

Molecular Formula: C31H32FN9O3

Molecular Weight: 597.66

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C31H32FN9O3/c1-21-28(31(43)41(38(21)3)23-7-5-4-6-8-23)30(42)35-22-9-10-27(25(32)17-22)44-24-11-12-33-26(18-24)29-36-34-19-40(29)20-39-15-13-37(2)14-16-39/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,42)

Standard InChI Key:  KCGZBCPPQUZSHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276696

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 597.66

Molecular Weight (Monoisotopic): 597.2612

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 115.34

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa: 7.65

CX LogP: 2.20

CX LogD: 1.72

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -1.75

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature