7-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)-N-(3-ethoxypropyl)-1H-indole-2-carboxamide

ID: ALA2207430

Chembl Id: CHEMBL2207430

PubChem CID: 71452514

Max Phase: Preclinical

Molecular Formula: C29H36N6O3

Molecular Weight: 516.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1

Standard InChI:  InChI=1S/C29H36N6O3/c1-6-38-16-8-15-30-27(36)23-17-20-9-7-10-22(26(20)31-23)32-28(37)33-25-18-24(29(3,4)5)34-35(25)21-13-11-19(2)12-14-21/h7,9-14,17-18,31H,6,8,15-16H2,1-5H3,(H,30,36)(H2,32,33,37)

Standard InChI Key:  JGLDTVOUIXAPKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207430

   7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide

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: 516.65

Molecular Weight (Monoisotopic): 516.2849

AlogP: 5.76

#Rotatable Bonds: 9

Polar Surface Area: 113.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.80

CX Basic pKa: 1.90

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.72

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