ID: ALA2286473
Chembl Id: CHEMBL2286473
Cas Number: 59855-69-5
PubChem CID: 12238507
Max Phase: Preclinical
Molecular Formula: C9H13ClN2O
Molecular Weight: 164.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C9H12N2O.ClH/c1-2-12-8-5-3-7(4-6-8)9(10)11;/h3-6H,2H2,1H3,(H3,10,11);1H
Standard InChI Key: YSBQUPLNWRIAMX-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: 164.21 | Molecular Weight (Monoisotopic): 164.0950 | AlogP: 1.37 | #Rotatable Bonds: 3 |
| 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: 1.09 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: -0.57 |
| 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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