ID: ALA2270732
Chembl Id: CHEMBL2270732
Cas Number: 141472-92-6
PubChem CID: 15034534
Max Phase: Preclinical
Molecular Formula: C13H18N2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2ncn(C(C)(C)C)c2cc1C
Standard InChI: InChI=1S/C13H18N2/c1-9-6-11-12(7-10(9)2)15(8-14-11)13(3,4)5/h6-8H,1-5H3
Standard InChI Key: UYUOYQFYKAVWLS-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: 202.30 | Molecular Weight (Monoisotopic): 202.1470 | AlogP: 3.41 | #Rotatable Bonds: ┄ |
| 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: 5.94 | CX LogP: 3.56 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -1.13 |
| 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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