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ID: ALA3212451
Max Phase: Preclinical
Molecular Formula: C23H23NO5
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NC2=C(C(=O)CCC2)C(c2coc3ccccc3c2=O)/C1=C(\O)OC(C)C
Standard InChI: InChI=1S/C23H23NO5/c1-12(2)29-23(27)19-13(3)24-16-8-6-9-17(25)21(16)20(19)15-11-28-18-10-5-4-7-14(18)22(15)26/h4-5,7,10-12,20,27H,6,8-9H2,1-3H3/b23-19+
Standard InChI Key: OBXMBRRGZDTYOE-FCDQGJHFSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
Chromobox protein homolog 1 92434 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 393.44 | Molecular Weight (Monoisotopic): 393.1576 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.10 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.59 | CX Basic pKa: 3.84 | CX LogP: 3.05 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):