1-(2-Bromophenyl)-5-methyl-N-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

ID: ALA4555217

Chembl Id: CHEMBL4555217

PubChem CID: 137375527

Max Phase: Preclinical

Molecular Formula: C20H15BrN4O

Molecular Weight: 407.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2ccc3ccccc3n2)cnn1-c1ccccc1Br

Standard InChI:  InChI=1S/C20H15BrN4O/c1-13-15(12-22-25(13)18-9-5-3-7-16(18)21)20(26)24-19-11-10-14-6-2-4-8-17(14)23-19/h2-12H,1H3,(H,23,24,26)

Standard InChI Key:  ATYUYECWVYSPBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555217

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.27

Molecular Weight (Monoisotopic): 406.0429

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.12

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.89

References

1. Yang W, Li Y, Ai Y, Obianom ON, Guo D, Yang H, Sakamuru S, Xia M, Shu Y, Xue F..  (2019)  Pyrazole-4-Carboxamide (YW2065): A Therapeutic Candidate for Colorectal Cancer via Dual Activities of Wnt/β-Catenin Signaling Inhibition and AMP-Activated Protein Kinase (AMPK) Activation.,  62  (24): [PMID:31769984] [10.1021/acs.jmedchem.9b01252]

2. 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