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ID: ALA1700426
Max Phase: Preclinical
Molecular Formula: C15H19ClN2O
Molecular Weight: 278.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C15H19ClN2O/c16-13-4-6-14(7-5-13)17-8-10-18(11-9-17)15(19)12-2-1-3-12/h4-7,12H,1-3,8-11H2
Standard InChI Key: FYXKFTAYFMWHTD-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: 278.78 | Molecular Weight (Monoisotopic): 278.1186 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
