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ID: ALA4102136
Max Phase: Preclinical
Molecular Formula: C26H27N3O
Molecular Weight: 397.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCN(CCOc2ccc3c(ccn3-c3ccncc3)c2)c2ccccc21
Standard InChI: InChI=1S/C26H27N3O/c1-26(2)12-16-28(25-6-4-3-5-23(25)26)17-18-30-22-7-8-24-20(19-22)11-15-29(24)21-9-13-27-14-10-21/h3-11,13-15,19H,12,16-18H2,1-2H3
Standard InChI Key: IYMGGPHYCYNEAQ-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: 397.52 | Molecular Weight (Monoisotopic): 397.2154 | AlogP: 5.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.63 | CX LogP: 5.56 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.84 |
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):