1-(2,5-Dimethylphenyl)-3,5-dimethyl-N-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

ID: ALA5201010

Chembl Id: CHEMBL5201010

PubChem CID: 137375586

Max Phase: Preclinical

Molecular Formula: C23H22N4O

Molecular Weight: 370.46

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(-n2nc(C)c(C(=O)Nc3ccc4ccccc4n3)c2C)c1

Standard InChI:  InChI=1S/C23H22N4O/c1-14-9-10-15(2)20(13-14)27-17(4)22(16(3)26-27)23(28)25-21-12-11-18-7-5-6-8-19(18)24-21/h5-13H,1-4H3,(H,24,25,28)

Standard InChI Key:  RSKPZTWHOZOAOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201010

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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: 370.46

Molecular Weight (Monoisotopic): 370.1794

AlogP: 4.91

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.94

References

1. Ai Y, Sakamuru S, Imler G, Xia M, Xue F..  (2022)  Improving the solubility and antileukemia activity of Wnt/β-catenin signaling inhibitors by disrupting molecular planarity.,  69  [PMID:35777269] [10.1016/j.bmc.2022.116890]

Source

Source(1):

• Scientific Literature