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ID: ALA5173876
Max Phase: Preclinical
Molecular Formula: C17H15N3O4
Molecular Weight: 325.32
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
Standard InChI: InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+
Standard InChI Key: OYQFTVWCICJGMS-VOTSOKGWSA-N
Associated Targets(Human)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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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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KDM4A Tchem Lysine-specific demethylase 4A (52245 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 |
|---|
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: 325.32 | Molecular Weight (Monoisotopic): 325.1063 | AlogP: 1.07 | #Rotatable Bonds: 5 |
| 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: 2.69 | CX Basic pKa: 4.05 | CX LogP: 0.28 | CX LogD: -2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.80 |
References
| 1. Prakash M, Itoh Y, Fujiwara Y, Takahashi Y, Takada Y, Mellini P, Elboray EE, Terao M, Yamashita Y, Yamamoto C, Yamaguchi T, Kotoku M, Kitao Y, Singh R, Roy R, Obika S, Oba M, Wang DO, Suzuki T.. (2021) Identification of Potent and Selective Inhibitors of Fat Mass Obesity-Associated Protein Using a Fragment-Merging Approach., 64 (21.0): [PMID:34727689] [10.1021/acs.jmedchem.1c01107] |
| 2. Shishodia S, Demetriades M, Zhang D, Tam NY, Maheswaran P, Clunie-O'Connor C, Tumber A, Leung IKH, Ng YM, Leissing TM, El-Sagheer AH, Salah E, Brown T, Aik WS, McDonough MA, Schofield CJ.. (2021) Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors., 64 (22.0): [PMID:34762429] [10.1021/acs.jmedchem.1c01204] |
| 3. 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] |
| 4. Gu J, Xu J, You Q, Guo X.. (2020) Recent developments of small molecules targeting RNA m6A modulators., 196 [PMID:32330741] [10.1016/j.ejmech.2020.112325] |
Source
Source(1):