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ID: ALA4212624
Max Phase: Preclinical
Molecular Formula: C17H18Cl3N
Molecular Weight: 306.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
Standard InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m1./s1
Standard InChI Key: BLFQGGGGFNSJKA-JSUROZADSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Marburgvirus 118 Activities
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Ebolavirus 617 Activities
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Vesicular stomatitis virus 4460 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: 306.24 | Molecular Weight (Monoisotopic): 305.0738 | AlogP: 5.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 5.15 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 0.12 |
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):