ID: ALA2270736
Chembl Id: CHEMBL2270736
Cas Number: 141472-93-7
PubChem CID: 962384
Max Phase: Preclinical
Molecular Formula: C17H18N2
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(Cn2cnc3cc(C)c(C)cc32)c1
Standard InChI: InChI=1S/C17H18N2/c1-12-5-4-6-15(7-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3
Standard InChI Key: QLQBNPHXGFJXEN-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: -1.64 |
| 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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