| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4584362
Max Phase: Preclinical
Molecular Formula: C8H9Cl3N2
Molecular Weight: 166.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCC#Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C8H7ClN2.2ClH/c9-8-4-3-7(6-11-8)2-1-5-10;;/h3-4,6H,5,10H2;2*1H
Standard InChI Key: KMWAKOKAHWYTAF-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A13 65 Activities
Cytochrome P450 2A6 2861 Activities
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Associated Targets(non-human)
Cytochrome P450 2A5 126 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: 166.61 | Molecular Weight (Monoisotopic): 166.0298 | AlogP: 1.05 | #Rotatable Bonds: 0 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 1.18 | CX LogD: 0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: -1.04 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(1):