ID: ALA26026
Chembl Id: CHEMBL26026
Cas Number: 2520-97-0
PubChem CID: 3542547
Max Phase: Preclinical
Molecular Formula: C11H15N
Molecular Weight: 161.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN(C)Cc1ccccc1
Standard InChI: InChI=1S/C11H15N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3
Standard InChI Key: DZRKBPWATCKLKY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 161.25 | Molecular Weight (Monoisotopic): 161.1204 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.55 | CX LogP: 2.65 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: -1.20 |
| 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(1):
