ID: ALA196068
Chembl Id: CHEMBL196068
PubChem CID: 9944003
Max Phase: Preclinical
Molecular Formula: C18H17NO3
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cccc3c(OC)cc(OC)nc23)cc1
Standard InChI: InChI=1S/C18H17NO3/c1-20-13-9-7-12(8-10-13)14-5-4-6-15-16(21-2)11-17(22-3)19-18(14)15/h4-11H,1-3H3
Standard InChI Key: GKVGKQHUZLAOTH-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: 295.34 | Molecular Weight (Monoisotopic): 295.1208 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.28 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
| 1. Rossiter S, Péron JM, Whitfield PJ, Jones K.. (2005) Synthesis and anthelmintic properties of arylquinolines with activity against drug-resistant nematodes., 15 (21): [PMID:16165359] [10.1016/j.bmcl.2005.07.044] |
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