ID: ALA2270735
Chembl Id: CHEMBL2270735
Cas Number: 141211-39-4
PubChem CID: 962387
Max Phase: Preclinical
Molecular Formula: C17H18N2
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Cn2cnc3cc(C)c(C)cc32)cc1
Standard InChI: InChI=1S/C17H18N2/c1-12-4-6-15(7-5-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3
Standard InChI Key: PRIOFQYYSHATGH-UHFFFAOYSA-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: 250.34 | Molecular Weight (Monoisotopic): 250.1470 | AlogP: 4.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.93 | CX LogP: 4.75 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.43 |
| 1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199] |
| 2. Wilkinson C, McPhillie MJ, Zhou Y, Woods S, Afanador GA, Rawson S, Khaliq F, Prigge ST, Roberts CW, Rice DW, McLeod R, Fishwick CW, Muench SP.. (2014) The benzimidazole based drugs show good activity against T. gondii but poor activity against its proposed enoyl reductase enzyme target., 24 (3): [PMID:24398298] [10.1016/j.bmcl.2013.12.066] |
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