| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760862
Max Phase: Preclinical
Molecular Formula: C25H31N3O2
Molecular Weight: 405.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(Nc2ccc3c(OCCCN4CCOCC4)cccc3n2)cc1
Standard InChI: InChI=1S/C25H31N3O2/c1-19(2)20-7-9-21(10-8-20)26-25-12-11-22-23(27-25)5-3-6-24(22)30-16-4-13-28-14-17-29-18-15-28/h3,5-12,19H,4,13-18H2,1-2H3,(H,26,27)
Standard InChI Key: RTJCGGMPIGBLLN-UHFFFAOYSA-N
Associated Targets(Human)
M14 47487 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 405.54 | Molecular Weight (Monoisotopic): 405.2416 | AlogP: 5.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.20 | CX LogP: 5.11 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.40 |
References
| 1. El-Damasy AK,Cho NC,Pae AN,Kim EE,Keum G. (2016) Novel 5-substituted-2-anilinoquinolines with 3-(morpholino or 4-methylpiperazin-1-yl)propoxy moiety as broad spectrum antiproliferative agents: Synthesis, cell based assays and kinase screening., 26 (14.0): [PMID:27241691] [10.1016/j.bmcl.2016.05.047] |
Source
Source(1):