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ID: ALA5219094
Max Phase: Preclinical
Molecular Formula: C14H12N2O4
Molecular Weight: 272.26
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O
Standard InChI: InChI=1S/C14H12N2O4/c17-11-7-6-10(9-4-2-1-3-5-9)16-13(11)14(20)15-8-12(18)19/h1-7,17H,8H2,(H,15,20)(H,18,19)
Standard InChI Key: FIYSGGPIPRQSEQ-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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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: 272.26 | Molecular Weight (Monoisotopic): 272.0797 | AlogP: 1.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.52 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 1.76 | CX LogP: 1.87 | CX LogD: -1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.72 |
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):