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ID: ALA4217037
Max Phase: Preclinical
Molecular Formula: C22H27N3O2S
Molecular Weight: 397.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1
Standard InChI: InChI=1S/C22H27N3O2S/c23-14-16-5-3-7-20(11-16)28(26,27)25-10-4-6-17-12-18-13-19(22(17)25)15-24-9-2-1-8-21(18)24/h3,5,7,11-12,18-19,21-22H,1-2,4,6,8-10,13,15H2/t18-,19+,21+,22+/m0/s1
Standard InChI Key: KYOKHEKCNCQVCI-YVNJGZBMSA-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: 397.54 | Molecular Weight (Monoisotopic): 397.1824 | AlogP: 3.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.41 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 2.73 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.44 |
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):