1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazol-3-yl)urea

ID: ALA2207435

Chembl Id: CHEMBL2207435

PubChem CID: 136216700

Max Phase: Preclinical

Molecular Formula: C23H25N7O2

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C23H25N7O2/c1-14-5-8-16(9-6-14)30-20(12-18(29-30)23(2,3)4)26-22(32)25-19-11-17(27-28-19)15-7-10-21(31)24-13-15/h5-13H,1-4H3,(H,24,31)(H3,25,26,27,28,32)

Standard InChI Key:  LRKLKILXHVLBOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2207435

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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: 431.50

Molecular Weight (Monoisotopic): 431.2070

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 120.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: 2.02

CX LogP: 4.12

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.82

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