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5-((1H-tetrazol-5-yl)methoxy)-6,7-dichloro-2-isopropyl-2,3-dihydro-1H-inden-1-one

ID: ALA3278488

Chembl Id: CHEMBL3278488

PubChem CID: 12395636

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N4O2

Molecular Weight: 341.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C1Cc2cc(OCc3nnn[nH]3)c(Cl)c(Cl)c2C1=O

Standard InChI:  InChI=1S/C14H14Cl2N4O2/c1-6(2)8-3-7-4-9(22-5-10-17-19-20-18-10)12(15)13(16)11(7)14(8)21/h4,6,8H,3,5H2,1-2H3,(H,17,18,19,20)

Standard InChI Key:  UXKFTTQBONICKF-UHFFFAOYSA-N

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pan troglodytes (415 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 341.20Molecular Weight (Monoisotopic): 340.0494AlogP: 3.10#Rotatable Bonds: 4
Polar Surface Area: 80.76Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.84CX Basic pKa: CX LogP: 3.21CX LogD: 1.61
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.92Np Likeness Score: -0.38

References

1. Woltersdorf OW, deSolms SJ, Schultz EM, Cragoe EJ..  (1977)  (Acylaryloxy)acetic acid diuretics. 1. (2-Alkyl- and 2,2-dialkyl-1-oxo-5-indanyloxy)acetic acids.,  20  (11): [PMID:915900] [10.1021/jm00221a010]

Source