ID: ALA113679
Chembl Id: CHEMBL113679
Cas Number: 142744-98-7
PubChem CID: 10107366
Max Phase: Preclinical
Molecular Formula: C16H16ClNO
Molecular Weight: 273.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClCCCCN1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C16H16ClNO/c17-11-5-6-12-18-13-7-1-3-9-15(13)19-16-10-4-2-8-14(16)18/h1-4,7-10H,5-6,11-12H2
Standard InChI Key: ZKWKWZZZLBUXSY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.76 | Molecular Weight (Monoisotopic): 273.0920 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -0.64 |
| 1. Thimmaiah KN, Horton JK, Seshadri R, Israel M, Houghton JA, Harwood FC, Houghton PJ.. (1992) Synthesis and chemical characterization of N-substituted phenoxazines directed toward reversing vinca alkaloid resistance in multidrug-resistant cancer cells., 35 (18): [PMID:1527786] [10.1021/jm00096a009] |
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