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

ID: ALA2207427

Chembl Id: CHEMBL2207427

Cas Number: 1415484-11-5

PubChem CID: 70678492

Max Phase: Preclinical

Molecular Formula: C27H32N6O2

Molecular Weight: 472.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35)

Standard InChI Key:  WGABQSVUYBMTBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207427

   7-({[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-N-(Propan-2-Yl)-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: 472.59

Molecular Weight (Monoisotopic): 472.2587

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 103.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.80

CX Basic pKa: 1.90

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.77

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