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ID: ALA4560583
Max Phase: Preclinical
Molecular Formula: C9H5N3O2
Molecular Weight: 187.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(O)c2ccncc2[nH]c1=O
Standard InChI: InChI=1S/C9H5N3O2/c10-3-6-8(13)5-1-2-11-4-7(5)12-9(6)14/h1-2,4H,(H2,12,13,14)
Standard InChI Key: NPAMRWDIMURYSE-UHFFFAOYSA-N
Associated Targets(Human)
KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 187.16 | Molecular Weight (Monoisotopic): 187.0382 | AlogP: 0.50 | #Rotatable Bonds: 0 |
| Polar Surface Area: 89.77 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.16 | CX Basic pKa: 3.39 | CX LogP: -0.73 | CX LogD: -2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.75 |
References
| 1. Labadie SS, Dragovich PS, Cummings RT, Deshmukh G, Gustafson A, Han N, Harmange JC, Kiefer JR, Li Y, Liang J, Liederer BM, Liu Y, Manieri W, Mao W, Murray L, Ortwine DF, Trojer P, VanderPorten E, Vinogradova M, Wen L.. (2016) Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors., 26 (18): [PMID:27499454] [10.1016/j.bmcl.2016.07.070] |
Source
Source(1):