| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281248
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O3
Molecular Weight: 368.82
Associated Items:
Representations
Canonical SMILES: CN1OC[C@@H]2CN(c3ccccc3)c3oc4cc(Cl)ccc4c(=O)c3[C@@H]21
Standard InChI: InChI=1S/C20H17ClN2O3/c1-22-18-12(11-25-22)10-23(14-5-3-2-4-6-14)20-17(18)19(24)15-8-7-13(21)9-16(15)26-20/h2-9,12,18H,10-11H2,1H3/t12-,18+/m0/s1
Standard InChI Key: LFRXQUIPQBAUCA-KPZWWZAWSA-N
Associated Targets(Human)
IMR-32 1082 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 368.82 | Molecular Weight (Monoisotopic): 368.0928 | AlogP: 4.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.32 |
References
| 1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI.. (2018) Recent advancement of piperidine moiety in treatment of cancer- A review., 157 [PMID:30114660] [10.1016/j.ejmech.2018.08.017] |
Source
Source(1):