ID: ALA4454905

Max Phase: Preclinical

Molecular Formula: C20H17N5O

Molecular Weight: 343.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1-n1nnc(C(=O)Nc2ccc3ccccc3n2)c1C

Standard InChI:  InChI=1S/C20H17N5O/c1-13-7-3-6-10-17(13)25-14(2)19(23-24-25)20(26)22-18-12-11-15-8-4-5-9-16(15)21-18/h3-12H,1-2H3,(H,21,22,26)

Standard InChI Key:  SXZFICNOPPNYJM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 343.39

Molecular Weight (Monoisotopic): 343.1433

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 2.03

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -2.11

References

1. Obianom ON, Ai Y, Li Y, Yang W, Guo D, Yang H, Sakamuru S, Xia M, Xue F, Shu Y..  (2019)  Triazole-Based Inhibitors of the Wnt/β-Catenin Signaling Pathway Improve Glucose and Lipid Metabolisms in Diet-Induced Obese Mice.,  62  (2): [PMID:30605343] [10.1021/acs.jmedchem.8b01408]

2. 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]

3. 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