ID: ALA2286480
Chembl Id: CHEMBL2286480
PubChem CID: 42656902
Max Phase: Preclinical
Molecular Formula: C10H13ClN2O
Molecular Weight: 176.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C10H12N2O.ClH/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;/h2-6H,1,7H2,(H3,11,12);1H
Standard InChI Key: YLCBNMSTEQXEIE-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: 176.22 | Molecular Weight (Monoisotopic): 176.0950 | AlogP: 1.54 | #Rotatable Bonds: 4 |
| 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: 11.82 | CX LogP: 1.47 | CX LogD: -0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.42 | Np Likeness Score: -0.19 |
| 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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