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ID: ALA2114424
Max Phase: Preclinical
Molecular Formula: C21H25N
Molecular Weight: 291.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC#C/C=C\CN(C)Cc1cccc2ccccc12
Standard InChI: InChI=1S/C21H25N/c1-3-4-5-6-7-8-11-17-22(2)18-20-15-12-14-19-13-9-10-16-21(19)20/h8-16H,3-5,17-18H2,1-2H3/b11-8-
Standard InChI Key: PIOAVCMVBRSEKY-FLIBITNWSA-N
Associated Targets(non-human)
Trichophyton benhamiae 1686 Activities
Epidermophyton floccosum 561 Activities
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Microsporum canis 872 Activities
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Sporothrix schenckii 1580 Activities
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Candida parapsilosis 8521 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: 291.44 | Molecular Weight (Monoisotopic): 291.1987 | AlogP: 5.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 5.83 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 0.21 |
References
| 1. Stütz A, Petranyi G.. (1984) Synthesis and antifungal activity of (E)-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphtha lenemethanamine (SF 86-327) and related allylamine derivatives with enhanced oral activity., 27 (12): [PMID:6502589] [10.1021/jm00378a003] |
Source
Source(1):