ID: ALA2270731
Chembl Id: CHEMBL2270731
Cas Number: 15776-98-4
PubChem CID: 921547
Max Phase: Preclinical
Molecular Formula: C11H14N2
Molecular Weight: 174.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cnc2cc(C)c(C)cc21
Standard InChI: InChI=1S/C11H14N2/c1-4-13-7-12-10-5-8(2)9(3)6-11(10)13/h5-7H,4H2,1-3H3
Standard InChI Key: YCJYZUKUIGPUHA-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: 174.25 | Molecular Weight (Monoisotopic): 174.1157 | AlogP: 2.67 | #Rotatable Bonds: 1 |
| 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: 6.01 | CX LogP: 2.87 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: -1.48 |
| 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] |
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