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SID49646865
ID: ALA1986047
Chembl Id: CHEMBL1986047
PubChem CID: 915841
Max Phase: Preclinical
Molecular Formula: C17H21NO2
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)/N=C/c1c(O)ccc2oc3c(c12)CCCC3
Standard InChI: InChI=1S/C17H21NO2/c1-17(2,3)18-10-12-13(19)8-9-15-16(12)11-6-4-5-7-14(11)20-15/h8-10,19H,4-7H2,1-3H3/b18-10+
Standard InChI Key: ICLFWNYSGLYVBX-VCHYOVAHSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 271.36 | Molecular Weight (Monoisotopic): 271.1572 | AlogP: 4.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.73 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.40 | CX Basic pKa: 5.68 | CX LogP: 4.05 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.07 |
References
| 1. PubChem BioAssay data set, |
