ID: ALA383158
Chembl Id: CHEMBL383158
PubChem CID: 9965158
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c2cc(-c3ccccc3)ccc2n1
Standard InChI: InChI=1S/C17H15NO2/c1-19-16-11-17(20-2)18-15-9-8-13(10-14(15)16)12-6-4-3-5-7-12/h3-11H,1-2H3
Standard InChI Key: PPEZZSKVUAWSAM-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: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.48 |
| 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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