ID: ALA2286483
Chembl Id: CHEMBL2286483
PubChem CID: 42656906
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N2O
Molecular Weight: 260.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C14H13ClN2O.ClH/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17;/h1-8H,9H2,(H3,16,17);1H
Standard InChI Key: KVOITJNCJDKDMU-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: 260.72 | Molecular Weight (Monoisotopic): 260.0716 | AlogP: 3.20 | #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: 3.06 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.93 |
| 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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