1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207438

Chembl Id: CHEMBL2207438

PubChem CID: 71459748

Max Phase: Preclinical

Molecular Formula: C26H28N6O3

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)[nH]n2)cc1

Standard InChI:  InChI=1S/C26H28N6O3/c1-16-5-8-18(9-6-16)32-24(15-22(31-32)26(2,3)4)28-25(33)27-23-14-19(29-30-23)17-7-10-20-21(13-17)35-12-11-34-20/h5-10,13-15H,11-12H2,1-4H3,(H3,27,28,29,30,33)

Standard InChI Key:  QZVGOAWZCDAAFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207438

   1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-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: 472.55

Molecular Weight (Monoisotopic): 472.2223

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 106.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.40

CX Basic pKa: 2.04

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.68

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