| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4758604
Max Phase: Preclinical
Molecular Formula: C38H44N3O4P
Molecular Weight: 637.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(Cc1ccc(COc2ccccc2CC2CCN(Cc3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)cc1)OCC
Standard InChI: InChI=1S/C38H44N3O4P/c1-3-44-46(42,45-4-2)28-31-16-14-30(15-17-31)27-43-37-13-9-8-12-34(37)24-29-20-22-41(23-21-29)26-32-18-19-35-36(25-32)40-38(39-35)33-10-6-5-7-11-33/h5-19,25,29H,3-4,20-24,26-28H2,1-2H3,(H,39,40)
Standard InChI Key: VRTNNZMMYLOKTL-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 (12904 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 637.76 | Molecular Weight (Monoisotopic): 637.3069 | AlogP: 9.03 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.68 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 9.02 | CX LogP: 7.86 | CX LogD: 6.23 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.12 | Np Likeness Score: -0.87 |
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):