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ID: ALA4086660
Max Phase: Preclinical
Molecular Formula: C25H30N2O3
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1ccc2cc(OCCN3CCC(C)(C)c4ccccc43)ccc21
Standard InChI: InChI=1S/C25H30N2O3/c1-4-29-24(28)18-27-13-11-19-17-20(9-10-22(19)27)30-16-15-26-14-12-25(2,3)21-7-5-6-8-23(21)26/h5-11,13,17H,4,12,14-16,18H2,1-3H3
Standard InChI Key: ZMCMBLOPCZAASD-UHFFFAOYSA-N
Associated Targets(Human)
KU812 cell line 232 Activities
K562 73714 Activities
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 406.53 | Molecular Weight (Monoisotopic): 406.2256 | AlogP: 4.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.70 | 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: 3.09 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.94 |
References
| 1. Juen L, Brachet-Botineau M, Parmenon C, Bourgeais J, Hérault O, Gouilleux F, Viaud-Massuard MC, Prié G.. (2017) New Inhibitor Targeting Signal Transducer and Activator of Transcription 5 (STAT5) Signaling in Myeloid Leukemias., 60 (14): [PMID:28654259] [10.1021/acs.jmedchem.7b00369] |
Source
Source(1):