ID: ALA3288325
Chembl Id: CHEMBL3288325
PubChem CID: 90643940
Max Phase: Preclinical
Molecular Formula: C17H18ClNO2
Molecular Weight: 268.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c[n+](C)c3ccc(C)cc3c2cc1OC.[Cl-]
Standard InChI: InChI=1S/C17H18NO2.ClH/c1-11-5-6-15-14(7-11)13-9-17(20-4)16(19-3)8-12(13)10-18(15)2;/h5-10H,1-4H3;1H/q+1;/p-1
Standard InChI Key: DPQOITJDXLDLIY-UHFFFAOYSA-M
| 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: 268.34 | Molecular Weight (Monoisotopic): 268.1332 | AlogP: 3.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 22.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: 0.45 |
| 1. Cheng P, Zhou J, Qing Z, Kang W, Liu S, Liu W, Xie H, Zeng J.. (2014) Synthesis of 5-methyl phenanthridium derivatives: a new class of human DOPA decarboxylase inhibitors., 24 (12): [PMID:24794108] [10.1016/j.bmcl.2014.04.047] |
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