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

ID: ALA5199170

Chembl Id: CHEMBL5199170

PubChem CID: 137375543

Max Phase: Preclinical

Molecular Formula: C21H17BrN4O

Molecular Weight: 421.30

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2Br)c(C)c1C(=O)Nc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)

Standard InChI Key:  UOZBAHUMDUOUGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199170

   ---

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: 421.30

Molecular Weight (Monoisotopic): 420.0586

AlogP: 5.05

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.37

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.78

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