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ID: ALA1716730
Max Phase: Preclinical
Molecular Formula: C20H31ClN2O
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c1c(n2CC(O)CNC(C)(C)C)CCCC1.Cl
Standard InChI: InChI=1S/C20H30N2O.ClH/c1-14-9-10-19-17(11-14)16-7-5-6-8-18(16)22(19)13-15(23)12-21-20(2,3)4;/h9-11,15,21,23H,5-8,12-13H2,1-4H3;1H
Standard InChI Key: AGLLYLJNUIFFRM-UHFFFAOYSA-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 |
|---|
Properties
| Molecular Weight: 314.47 | Molecular Weight (Monoisotopic): 314.2358 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 4.08 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
