ID: ALA218975
Chembl Id: CHEMBL218975
PubChem CID: 44418816
Max Phase: Preclinical
Molecular Formula: C16H18ClNO3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(COc1ccccc1)c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C16H17NO3.ClH/c17-14(11-20-13-4-2-1-3-5-13)12-6-7-15-16(10-12)19-9-8-18-15;/h1-7,10,14H,8-9,11,17H2;1H
Standard InChI Key: KOIKSBYDHKTBSI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.73 | CX LogP: 2.32 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -0.55 |
| 1. Liu H, Gao ZB, Yao Z, Zheng S, Li Y, Zhu W, Tan X, Luo X, Shen J, Chen K, Hu GY, Jiang H.. (2007) Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay., 50 (1): [PMID:17201412] [10.1021/jm060414o] |
Source(1):
