1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(quinoxalin-6-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207441

Chembl Id: CHEMBL2207441

PubChem CID: 71456031

Max Phase: Preclinical

Molecular Formula: C26H26N8O

Molecular Weight: 466.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccnc4c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C26H26N8O/c1-16-5-8-18(9-6-16)34-24(15-22(33-34)26(2,3)4)30-25(35)29-23-14-20(31-32-23)17-7-10-19-21(13-17)28-12-11-27-19/h5-15H,1-4H3,(H3,29,30,31,32,35)

Standard InChI Key:  JQSJFFRJYAGFLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207441

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.55

Molecular Weight (Monoisotopic): 466.2230

AlogP: 5.46

#Rotatable Bonds: 4

Polar Surface Area: 113.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa: 2.19

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.82

References

1. Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X..  (2012)  Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.,  22  (24): [PMID:23153798] [10.1016/j.bmcl.2012.10.039]

Source

Source(1):

• Scientific Literature