ID: ALA2287430
Chembl Id: CHEMBL2287430
Cas Number: 19881-34-6
PubChem CID: 209451
Max Phase: Preclinical
Molecular Formula: C13H21NO
Molecular Weight: 207.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCOc1ccc(C)cc1
Standard InChI: InChI=1S/C13H21NO/c1-4-14(5-2)10-11-15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
Standard InChI Key: FKNYTRBBGNUNOX-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: 207.32 | Molecular Weight (Monoisotopic): 207.1623 | AlogP: 2.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.34 | CX LogP: 3.06 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.41 |
| 1. SCHNURR G, BOGER P, SANDMANN G. (1998) Interaction of 2-(4-Methylphenoxy)triethylamine and Related Compounds with Its Herbicide Target in the Carotenoid Biosynthetic Pathway, 23 (2): [10.1584/jpestics.23.113] |
Source(1):
