ID: ALA3288324
Chembl Id: CHEMBL3288324
PubChem CID: 90643938
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO2
Molecular Weight: 288.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c[n+](C)c3ccc(Cl)cc3c2cc1OC.[Cl-]
Standard InChI: InChI=1S/C16H15ClNO2.ClH/c1-18-9-10-6-15(19-2)16(20-3)8-12(10)13-7-11(17)4-5-14(13)18;/h4-9H,1-3H3;1H/q+1;/p-1
Standard InChI Key: QADYHPROKRRGRH-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: 288.75 | Molecular Weight (Monoisotopic): 288.0786 | AlogP: 3.49 | #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: -0.89 | CX LogD: -0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: 0.28 |
| 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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