ID: ALA3288329
Chembl Id: CHEMBL3288329
PubChem CID: 90643948
Max Phase: Preclinical
Molecular Formula: C16H16ClNO
Molecular Weight: 238.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-]
Standard InChI: InChI=1S/C16H16NO.ClH/c1-11-4-7-16-15(8-11)14-6-5-13(18-3)9-12(14)10-17(16)2;/h4-10H,1-3H3;1H/q+1;/p-1
Standard InChI Key: QJAZBUMTFQTGSS-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: 238.31 | Molecular Weight (Monoisotopic): 238.1226 | AlogP: 3.13 | #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: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
| 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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