| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795764
Max Phase: Preclinical
Molecular Formula: C38H41F3N3O6P
Molecular Weight: 723.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(Cc1cccc(COc2ccccc2OC2CCN(Cc3ccc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4c3)CC2)c1)OCC
Standard InChI: InChI=1S/C38H41F3N3O6P/c1-3-47-51(45,48-4-2)26-29-10-7-9-28(21-29)25-46-35-13-5-6-14-36(35)49-31-17-19-44(20-18-31)24-27-15-16-33-34(22-27)43-37(42-33)30-11-8-12-32(23-30)50-38(39,40)41/h5-16,21-23,31H,3-4,17-20,24-26H2,1-2H3,(H,42,43)
Standard InChI Key: GQUMSYOPJUIVMO-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Associated Targets(non-human)
Ebolavirus 617 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 723.73 | Molecular Weight (Monoisotopic): 723.2685 | AlogP: 9.52 | #Rotatable Bonds: 15 |
| Polar Surface Area: 95.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 8.31 | CX LogP: 8.39 | CX LogD: 7.42 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: -0.86 |
References
| 1. Bessières M,Plebanek E,Chatterjee P,Shrivastava-Ranjan P,Flint M,Spiropoulou CF,Warszycki D,Bojarski AJ,Roy V,Agrofoglio LA. (2021) Design, synthesis and biological evaluation of 2-substituted-6-[(4-substituted-1-piperidyl)methyl]-1H-benzimidazoles as inhibitors of ebola virus infection., 214 [PMID:33548632] [10.1016/j.ejmech.2021.113211] |
Source
Source(1):