1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(5-methoxypyridin-2-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207432

Chembl Id: CHEMBL2207432

PubChem CID: 71454272

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)nc1

Standard InChI:  InChI=1S/C24H27N7O2/c1-15-6-8-16(9-7-15)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-19(28-29-21)18-11-10-17(33-5)14-25-18/h6-14H,1-5H3,(H3,26,27,28,29,32)

Standard InChI Key:  XBOIUXFGJSZZAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207432

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[5-(5-methoxypyridin-2-yl)-1H-pyrazol-3-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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 109.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: 3.20

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.80

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