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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 283.76 | Molecular Weight (Monoisotopic): 283.0764 | AlogP: 4.48 | #Rotatable Bonds: 1 |
Polar Surface Area: 25.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.30 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.15 |
References
1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |