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ID: ALA4066912
Max Phase: Preclinical
Molecular Formula: C28H29BrN2O
Molecular Weight: 489.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCN(CCOc2ccc3c(ccn3Cc3ccccc3)c2)c2ccc(Br)cc21
Standard InChI: InChI=1S/C28H29BrN2O/c1-28(2)13-15-30(27-10-8-23(29)19-25(27)28)16-17-32-24-9-11-26-22(18-24)12-14-31(26)20-21-6-4-3-5-7-21/h3-12,14,18-19H,13,15-17,20H2,1-2H3
Standard InChI Key: APVMBNTYULALBE-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: 489.46 | Molecular Weight (Monoisotopic): 488.1463 | AlogP: 7.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 17.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.66 | CX LogP: 7.61 | CX LogD: 7.61 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.91 |
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):