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

ID: ALA2207429

Chembl Id: CHEMBL2207429

PubChem CID: 71457834

Max Phase: Preclinical

Molecular Formula: C32H35N7O2

Molecular Weight: 549.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N(C)CCc4ccccn4)[nH]c23)cc1

Standard InChI:  InChI=1S/C32H35N7O2/c1-21-12-14-24(15-13-21)39-28(20-27(37-39)32(2,3)4)36-31(41)35-25-11-8-9-22-19-26(34-29(22)25)30(40)38(5)18-16-23-10-6-7-17-33-23/h6-15,17,19-20,34H,16,18H2,1-5H3,(H2,35,36,41)

Standard InChI Key:  AASJEUHBEWXQIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207429

   7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-methyl-N-(2-pyridin-2-ylethyl)-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: 549.68

Molecular Weight (Monoisotopic): 549.2852

AlogP: 6.31

#Rotatable Bonds: 7

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.80

CX Basic pKa: 4.55

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.97

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