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ID: ALA4097557
Max Phase: Preclinical
Molecular Formula: C18H33NO
Molecular Weight: 279.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1CCC(C(CC2CCCCN2)C2CCOCC2)CC1
Standard InChI: InChI=1S/C18H33NO/c1-2-6-15(7-3-1)18(16-9-12-20-13-10-16)14-17-8-4-5-11-19-17/h15-19H,1-14H2
Standard InChI Key: OHDUXXMFTDYBHG-UHFFFAOYSA-N
Associated Targets(Human)
Liver 3974 Activities
Cytochrome P450 2D6 33882 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Carnitine palmitoyltransferase 1B 51 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: 279.47 | Molecular Weight (Monoisotopic): 279.2562 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.58 | CX LogP: 3.84 | CX LogD: 0.93 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.23 |
References
| 1. Tseng CC, Noordali H, Sani M, Madhani M, Grant DM, Frenneaux MP, Zanda M, Greig IR.. (2017) Development of Fluorinated Analogues of Perhexiline with Improved Pharmacokinetic Properties and Retained Efficacy., 60 (7): [PMID:28277663] [10.1021/acs.jmedchem.6b01592] |
Source
Source(1):