ID: ALA1740863
Chembl Id: CHEMBL1740863
PubChem CID: 806885
Max Phase: Preclinical
Molecular Formula: C20H30N2O3
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)cc(C(=O)N2CCN(C3CCC(C)CC3)CC2)c1
Standard InChI: InChI=1S/C20H30N2O3/c1-15-4-6-17(7-5-15)21-8-10-22(11-9-21)20(23)16-12-18(24-2)14-19(13-16)25-3/h12-15,17H,4-11H2,1-3H3
Standard InChI Key: YHLHSZIERREBIT-UHFFFAOYSA-N
Alternative Forms:
| 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: 346.47 | Molecular Weight (Monoisotopic): 346.2256 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.02 | CX LogP: 2.89 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.91 |
