ID: ALA2269122
Chembl Id: CHEMBL2269122
PubChem CID: 76308648
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O
Molecular Weight: 327.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H11BrN2O/c17-12-5-3-4-11(10-12)8-9-15(20)16-18-13-6-1-2-7-14(13)19-16/h1-10H,(H,18,19)/b9-8+
Standard InChI Key: RGXUHCPGSPTGOL-CMDGGOBGSA-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: 327.18 | Molecular Weight (Monoisotopic): 326.0055 | AlogP: 4.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 3.16 | CX LogP: 4.32 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.71 |
| 1. Janaki P, Sekar K, Thirunarayanan G. (2013) Synthesis, spectral correlation and insect antifeedant activities of some 2-benzimidazole chalcones, [10.1016/j.jscs.2012.11.013] |
| 2. Wu LT, Jiang Z, Shen JJ, Yi H, Zhan YC, Sha MQ, Wang Z, Xue ST, Li ZR.. (2016) Design, synthesis and biological evaluation of novel benzimidazole-2-substituted phenyl or pyridine propyl ketene derivatives as antitumour agents., 114 [PMID:27017265] [10.1016/j.ejmech.2016.03.029] |
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