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ID: ALA3793278
Max Phase: Preclinical
Molecular Formula: C5H6N4O2
Molecular Weight: 154.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNc1nccc(C(=O)O)n1
Standard InChI: InChI=1S/C5H6N4O2/c6-9-5-7-2-1-3(8-5)4(10)11/h1-2H,6H2,(H,10,11)(H,7,8,9)
Standard InChI Key: AVMDBCMWSSIKTF-UHFFFAOYSA-N
Associated Targets(Human)
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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JMJD1C Tbio Probable JmjC domain-containing histone demethylation protein 2C (4 Activities)
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KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 154.13 | Molecular Weight (Monoisotopic): 154.0491 | AlogP: -0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.13 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.97 | CX Basic pKa: 10.39 | CX LogP: -2.00 | CX LogD: -2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.39 | Np Likeness Score: -1.08 |
References
| 1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
Source
Source(1):