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ID: ALA1390274
Max Phase: Preclinical
Molecular Formula: C21H26N2O5
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
Standard InChI: InChI=1S/C21H26N2O5/c1-2-27-17-5-6-19-15(10-17)9-16(20(24)22-19)11-23(21(25)14-3-4-14)12-18-13-26-7-8-28-18/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3,(H,22,24)
Standard InChI Key: HPLSDZDHRCCDEF-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
YWHAG Tchem 14-3-3 protein gamma (58 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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Associated Targets(non-human)
clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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vpr Aberrant vpr protein (14595 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: 386.45 | Molecular Weight (Monoisotopic): 386.1842 | AlogP: 2.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.38 | CX Basic pKa: 1.68 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):