| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA287573
Max Phase: Preclinical
Molecular Formula: C10H12Cl3N
Molecular Weight: 252.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)CC(Cl)(Cl)Cl
Standard InChI: InChI=1S/C10H12Cl3N/c1-14(8-10(11,12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Standard InChI Key: NFRKLJZUNQOIJK-UHFFFAOYSA-N
Associated Targets(non-human)
Aldehyde dehydrogenase 1A1 96 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 252.57 | Molecular Weight (Monoisotopic): 251.0035 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -1.05 |
References
| 1. Nagasawa HT, Elberling JA, DeMaster EG.. (1984) Latent inhibitors of aldehyde dehydrogenase as alcohol deterrent agents., 27 (10): [PMID:6541256] [10.1021/jm00376a019] |
Source
Source(1):