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1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole

ID: ALA3917239

Chembl Id: CHEMBL3917239

PubChem CID: 76281773

Max Phase: Preclinical

Molecular Formula: C17H14ClNO

Molecular Weight: 283.76

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1

Standard InChI:  InChI=1S/C17H14ClNO/c18-12-5-3-4-11(10-12)17-16-14(8-9-20-17)13-6-1-2-7-15(13)19-16/h1-7,10,17,19H,8-9H2

Standard InChI Key:  XZWXIUYGFFJGCO-UHFFFAOYSA-N

Associated Targets(non-human)

Slc5a5 Sodium/iodide cotransporter (83 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 283.76Molecular Weight (Monoisotopic): 283.0764AlogP: 4.48#Rotatable Bonds: 1
Polar Surface Area: 25.02Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.30CX LogD: 4.30
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.70Np Likeness Score: -0.15

References

1.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

Source