1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(imidazo[1,2-a]pyridin-6-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207439

Chembl Id: CHEMBL2207439

PubChem CID: 71450691

Max Phase: Preclinical

Molecular Formula: C25H26N8O

Molecular Weight: 454.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C25H26N8O/c1-16-5-8-18(9-6-16)33-23(14-20(31-33)25(2,3)4)28-24(34)27-21-13-19(29-30-21)17-7-10-22-26-11-12-32(22)15-17/h5-15H,1-4H3,(H3,27,28,29,30,34)

Standard InChI Key:  RNIUJCMMWSKQLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207439

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(5-imidazo[1,2-a]pyridin-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: 454.54

Molecular Weight (Monoisotopic): 454.2230

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 104.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.37

CX Basic pKa: 6.27

CX LogP: 4.99

CX LogD: 4.96

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -2.20

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