| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463540
Max Phase: Preclinical
Molecular Formula: C13H17Cl2NO
Molecular Weight: 274.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(Cc2cccc(Cl)c2Cl)CC(C)O1
Standard InChI: InChI=1S/C13H17Cl2NO/c1-9-6-16(7-10(2)17-9)8-11-4-3-5-12(14)13(11)15/h3-5,9-10H,6-8H2,1-2H3
Standard InChI Key: JSDZFJRGMMYSSX-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A13 65 Activities
Cytochrome P450 2A6 2861 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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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Properties
| Molecular Weight: 274.19 | Molecular Weight (Monoisotopic): 273.0687 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 3.74 | CX LogD: 3.73 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.58 |
References
| 1. (2013) Morpholines as selective inhibitors of cytochrome P450 2A13, |
Source
Source(1):