ID: ALA4097557
Chembl Id: CHEMBL4097557
PubChem CID: 137659684
Max Phase: Preclinical
Molecular Formula: C18H33NO
Molecular Weight: 279.47
Molecule Type: Small molecule
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.58 | CX LogP: 3.84 | CX LogD: 0.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.23 |
| 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] |
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