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

ID: ALA2207440

Chembl Id: CHEMBL2207440

PubChem CID: 71450692

Max Phase: Preclinical

Molecular Formula: C27H27N7O

Molecular Weight: 465.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4ncccc4c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C27H27N7O/c1-17-7-10-20(11-8-17)34-25(16-23(33-34)27(2,3)4)30-26(35)29-24-15-22(31-32-24)19-9-12-21-18(14-19)6-5-13-28-21/h5-16H,1-4H3,(H3,29,30,31,32,35)

Standard InChI Key:  KQLHECVWPJTIGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207440

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(5-quinolin-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: 465.56

Molecular Weight (Monoisotopic): 465.2277

AlogP: 6.06

#Rotatable Bonds: 4

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa: 4.37

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.87

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