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ID: ALA3931230
Max Phase: Preclinical
Molecular Formula: C20H32ClNO4
Molecular Weight: 349.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](O)C2)cc1OC.Cl
Standard InChI: InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17+,18+;/m0./s1
Standard InChI Key: JMHYCBFEEFHTMK-QQBJDQAASA-N
Associated Targets(Human)
Sodium channel protein type V alpha subunit 3462 Activities
Potassium voltage-gated channel subfamily D member 2 12 Activities
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Voltage-gated potassium channel subunit Kv1.5 1353 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 349.47 | Molecular Weight (Monoisotopic): 349.2253 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: 2.51 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 0.58 |
References
| 1. (2007) Aminocyclohexyl ether compounds and uses thereof, |
Source
Source(1):