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

ID: ALA2207426

Chembl Id: CHEMBL2207426

PubChem CID: 71459744

Max Phase: Preclinical

Molecular Formula: C25H28N6O2

Molecular Weight: 444.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H28N6O2/c1-15-9-11-17(12-10-15)31-21(14-20(30-31)25(2,3)4)29-24(33)28-18-8-6-7-16-13-19(23(32)26-5)27-22(16)18/h6-14,27H,1-5H3,(H,26,32)(H2,28,29,33)

Standard InChI Key:  YQRJOMYISHUKRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207426

   7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-methyl-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: 444.54

Molecular Weight (Monoisotopic): 444.2274

AlogP: 4.96

#Rotatable Bonds: 4

Polar Surface Area: 103.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.80

CX Basic pKa: 1.90

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

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