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ID: ALA4104556
Max Phase: Preclinical
Molecular Formula: C27H27N3O3
Molecular Weight: 441.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCN(CCOc2ccc3c(ccn3-c3cccc([N+](=O)[O-])c3)c2)c2ccccc21
Standard InChI: InChI=1S/C27H27N3O3/c1-27(2)13-15-28(26-9-4-3-8-24(26)27)16-17-33-23-10-11-25-20(18-23)12-14-29(25)21-6-5-7-22(19-21)30(31)32/h3-12,14,18-19H,13,15-17H2,1-2H3
Standard InChI Key: ZLNWOBWUKXQNGJ-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 |
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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: 441.53 | Molecular Weight (Monoisotopic): 441.2052 | AlogP: 6.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.09 | CX LogP: 6.72 | CX LogD: 6.72 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.11 |
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):