| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789633
Max Phase: Preclinical
Molecular Formula: C39H43F3N3O5P
Molecular Weight: 721.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(Cc1cccc(COc2ccccc2CC2CCN(Cc3ccc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4c3)CC2)c1)OCC
Standard InChI: InChI=1S/C39H43F3N3O5P/c1-3-48-51(46,49-4-2)27-31-10-7-9-30(21-31)26-47-37-14-6-5-11-32(37)22-28-17-19-45(20-18-28)25-29-15-16-35-36(23-29)44-38(43-35)33-12-8-13-34(24-33)50-39(40,41)42/h5-16,21,23-24,28H,3-4,17-20,22,25-27H2,1-2H3,(H,43,44)
Standard InChI Key: GYIZGLLLPOLPQD-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 |
|---|
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 |
|---|
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: 721.76 | Molecular Weight (Monoisotopic): 721.2892 | AlogP: 9.93 | #Rotatable Bonds: 15 |
| Polar Surface Area: 85.91 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 9.02 | CX LogP: 9.44 | CX LogD: 7.81 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: -0.96 |
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):