4-chloro-N-(2-(4-(2-ethoxyethyl)-2-methylphenoxy)ethyl)-1,3-dimethyl-N-undecanoyl-1H-pyrazole-5-carboxamide

ID: ALA2269973

Chembl Id: CHEMBL2269973

PubChem CID: 76315921

Max Phase: Preclinical

Molecular Formula: C30H46ClN3O4

Molecular Weight: 548.17

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)nn1C

Standard InChI:  InChI=1S/C30H46ClN3O4/c1-6-8-9-10-11-12-13-14-15-27(35)34(30(36)29-28(31)24(4)32-33(29)5)19-21-38-26-17-16-25(22-23(26)3)18-20-37-7-2/h16-17,22H,6-15,18-21H2,1-5H3

Standard InChI Key:  OQQBSNCUAJWRHI-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: 548.17Molecular Weight (Monoisotopic): 547.3177AlogP: 6.85#Rotatable Bonds: 18
Polar Surface Area: 73.66Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.33CX LogP: 7.06CX LogD: 7.06
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.19Np Likeness Score: -0.83

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