ID: ALA2286477
Chembl Id: CHEMBL2286477
PubChem CID: 12238506
Max Phase: Preclinical
Molecular Formula: C12H19ClN2O
Molecular Weight: 206.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCOc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C12H18N2O.ClH/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;/h5-8H,2-4,9H2,1H3,(H3,13,14);1H
Standard InChI Key: RWWGTKHNYULAJB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 206.29 | Molecular Weight (Monoisotopic): 206.1419 | AlogP: 2.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.10 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.83 | CX LogP: 2.50 | CX LogD: 0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.43 | Np Likeness Score: -0.22 |
| 1. Wang BL, Li YH, Wang JG, Ma Y, Li ZM. (2008) Molecular design, synthesis and biological activities of amidines as new ketol-acid reductoisomerase inhibitors, 19 (6): [10.1016/j.cclet.2008.04.009] |
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