ID: ALA3288326
Chembl Id: CHEMBL3288326
PubChem CID: 90643942
Max Phase: Preclinical
Molecular Formula: C15H14ClNO
Molecular Weight: 224.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c[n+](C)c1ccccc21.[Cl-]
Standard InChI: InChI=1S/C15H14NO.ClH/c1-16-10-11-9-12(17-2)7-8-13(11)14-5-3-4-6-15(14)16;/h3-10H,1-2H3;1H/q+1;/p-1
Standard InChI Key: YDJDPGMJTUULDF-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: 224.28 | Molecular Weight (Monoisotopic): 224.1070 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 13.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -1.34 | CX LogD: -1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.46 | Np Likeness Score: 0.40 |
| 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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