ID: ALA2286486
Chembl Id: CHEMBL2286486
PubChem CID: 76316394
Max Phase: Preclinical
Molecular Formula: C13H14ClN3O
Molecular Weight: 227.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N=C(N)c1ccc(OCc2ccccn2)cc1
Standard InChI: InChI=1S/C13H13N3O.ClH/c14-13(15)10-4-6-12(7-5-10)17-9-11-3-1-2-8-16-11;/h1-8H,9H2,(H3,14,15);1H
Standard InChI Key: LIPDCBIKPQSABL-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: 227.27 | Molecular Weight (Monoisotopic): 227.1059 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.99 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.81 | CX LogP: 1.32 | CX LogD: -1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.23 |
| 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] |
Source(1):
