ID: ALA4287865
Chembl Id: CHEMBL4287865
PubChem CID: 145991845
Max Phase: Preclinical
Molecular Formula: C20H34N4O2S
Molecular Weight: 394.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)CC1
Standard InChI: InChI=1S/C20H34N4O2S/c1-21-9-11-23(12-10-21)27(25,26)24-8-4-5-16-13-17-14-18(20(16)24)15-22-7-3-2-6-19(17)22/h13,17-20H,2-12,14-15H2,1H3/t17-,18+,19+,20+/m0/s1
Standard InChI Key: PQNNDQQAZMBSTP-MTQWCTHYSA-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: 394.59 | Molecular Weight (Monoisotopic): 394.2402 | AlogP: 1.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.10 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 0.59 | CX LogD: -0.96 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 0.00 |
| 1. Zhang X, Lv XQ, Tang S, Mei L, Li YH, Zhang JP, Jiang JD, Peng ZG, Song DQ.. (2018) Discovery and evolution of aloperine derivatives as a new family of HCV inhibitors with novel mechanism., 143 [PMID:29232582] [10.1016/j.ejmech.2017.12.002] |
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