1-(2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea

ID: ALA2207428

Chembl Id: CHEMBL2207428

PubChem CID: 71454271

Max Phase: Preclinical

Molecular Formula: C31H37N7O2

Molecular Weight: 539.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1

Standard InChI:  InChI=1S/C31H37N7O2/c1-20-8-10-22(11-9-20)38-26(17-25(36-38)30(2,3)4)35-29(40)34-23-7-5-6-21-16-24(33-27(21)23)28(39)37-15-13-31(19-37)12-14-32-18-31/h5-11,16-17,32-33H,12-15,18-19H2,1-4H3,(H2,34,35,40)

Standard InChI Key:  JNKHVJBHDOHETG-UHFFFAOYSA-N

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ptk2b Protein-tyrosine kinase 2-beta (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 539.68Molecular Weight (Monoisotopic): 539.3009AlogP: 5.43#Rotatable Bonds: 4
Polar Surface Area: 107.08Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.55CX Basic pKa: 11.15CX LogP: 4.04CX LogD: 1.69
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.28Np Likeness Score: -1.59

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