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ID: ALA4216378
Max Phase: Preclinical
Molecular Formula: C22H29FN2
Molecular Weight: 340.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
Standard InChI: InChI=1S/C22H29FN2/c23-20-8-6-16(7-9-20)14-25-11-3-4-17-12-18-13-19(22(17)25)15-24-10-2-1-5-21(18)24/h6-9,12,18-19,21-22H,1-5,10-11,13-15H2/t18-,19+,21+,22+/m0/s1
Standard InChI Key: FLSGHIKNXUIOCU-YVNJGZBMSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Vesicular stomatitis virus 4460 Activities
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Marburgvirus 118 Activities
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Ebolavirus 617 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: 340.49 | Molecular Weight (Monoisotopic): 340.2315 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.83 | CX LogP: 3.90 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 0.17 |
References
| 1. Zhang X, Liu Q, Zhang N, Li QQ, Liu ZD, Li YH, Gao LM, Wang YC, Deng HB, Song DQ.. (2018) Discovery and evolution of aloperine derivatives as novel anti-filovirus agents through targeting entry stage., 149 [PMID:29494844] [10.1016/j.ejmech.2018.02.061] |
Source
Source(1):