ID: ALA2136151
Chembl Id: CHEMBL2136151
PubChem CID: 44889184
Max Phase: Preclinical
Molecular Formula: C16H15BrClN3O
Molecular Weight: 299.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
Standard InChI: InChI=1S/C16H14ClN3O.BrH/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11;/h2-9,18H,10H2,1H3;1H
Standard InChI Key: QORGPYPXMCQELI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 299.76 | Molecular Weight (Monoisotopic): 299.0825 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.87 | CX LogP: 3.04 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.21 |
| 1. PubChem BioAssay data set, |
| 2. Windisch MP, Jo S, Kim HY, Kim SH, Kim K, Kong S, Jeong H, Ahn S, No Z, Hwang JY.. (2014) Discovery of 2-iminobenzimidazoles as potent hepatitis C virus inhibitors with a novel mechanism of action., 78 [PMID:24675178] [10.1016/j.ejmech.2014.03.030] |
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