3-tert-butyl-N-(2-(4-(2-ethoxyethyl)-2-methylphenoxy)ethyl)-1-methyl-1H-pyrazole-5-carboxamide

ID: ALA2269961

Chembl Id: CHEMBL2269961

PubChem CID: 18947085

Max Phase: Preclinical

Molecular Formula: C22H33N3O3

Molecular Weight: 387.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOCCc1ccc(OCCNC(=O)c2cc(C(C)(C)C)nn2C)c(C)c1

Standard InChI:  InChI=1S/C22H33N3O3/c1-7-27-12-10-17-8-9-19(16(2)14-17)28-13-11-23-21(26)18-15-20(22(3,4)5)24-25(18)6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,26)

Standard InChI Key:  ZWKMBMKVMSSTSO-UHFFFAOYSA-N

Associated Targets(non-human)

Oryzias latipes (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tetranychus urticae (2600 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: 387.52Molecular Weight (Monoisotopic): 387.2522AlogP: 3.41#Rotatable Bonds: 9
Polar Surface Area: 65.38Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.83CX LogP: 4.01CX LogD: 4.01
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.67Np Likeness Score: -1.43

References

1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y.  (1999)  Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives,  24  (1): [10.1584/jpestics.24.33]

Source