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ID: ALA1500528
Max Phase: Preclinical
Molecular Formula: C15H20ClNO
Molecular Weight: 230.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2.[Cl-]
Standard InChI: InChI=1S/C15H20NO.ClH/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1
Standard InChI Key: PMYZLTVCOVNEOD-UHFFFAOYSA-M
Associated Targets(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: 230.33 | Molecular Weight (Monoisotopic): 230.1539 | AlogP: 2.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: | CX LogP: -2.44 | CX LogD: -2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: 1.22 |
References
| 1. PubChem BioAssay data set, |
