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ID: ALA5274121
Max Phase: Preclinical
Molecular Formula: C10H9N3O4
Molecular Weight: 235.20
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/C(=O)NNC(=O)c1cccnc1
Standard InChI: InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+
Standard InChI Key: PMTJSWVYLYQGEU-ONEGZZNKSA-N
Associated Targets(Human)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
ALKBH2 Tbio DNA oxidative demethylase ALKBH2 (19 Activities)
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ALKBH3 Tchem Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (119 Activities)
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ALKBH5 Tchem RNA demethylase ALKBH5 (134 Activities)
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Associated Targets(non-human)
alkB Alpha-ketoglutarate-dependent dioxygenase AlkB (6 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 235.20 | Molecular Weight (Monoisotopic): 235.0593 | AlogP: -0.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.39 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 3.61 | CX LogP: -1.64 | CX LogD: -4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -1.28 |
References
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source
Source(1):