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ID: ALA5219336
Max Phase: Preclinical
Molecular Formula: C16H16N4O5
Molecular Weight: 344.33
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
Standard InChI: InChI=1S/C16H16N4O5/c1-17-15(24)9-2-4-10(5-3-9)19-12-7-6-11(21)14(20-12)16(25)18-8-13(22)23/h2-7,21H,8H2,1H3,(H,17,24)(H,18,25)(H,19,20)(H,22,23)
Standard InChI Key: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Associated Targets(Human)
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
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EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
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HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 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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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: 344.33 | Molecular Weight (Monoisotopic): 344.1121 | AlogP: 0.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.65 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: 4.02 | CX LogP: 0.37 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -0.89 |
References
| 1. 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] |
Source
Source(1):