1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl)urea

ID: ALA2207823

Chembl Id: CHEMBL2207823

PubChem CID: 71450722

Max Phase: Preclinical

Molecular Formula: C28H32N6O2

Molecular Weight: 484.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1

Standard InChI:  InChI=1S/C28H32N6O2/c1-18-10-12-20(13-11-18)34-24(17-23(32-34)28(2,3)4)31-27(36)30-21-9-7-8-19-16-22(29-25(19)21)26(35)33-14-5-6-15-33/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H2,30,31,36)

Standard InChI Key:  WJAXKYGJMHFGJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207823

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-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: 484.60

Molecular Weight (Monoisotopic): 484.2587

AlogP: 5.84

#Rotatable Bonds: 4

Polar Surface Area: 95.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.80

CX Basic pKa: 1.90

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

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