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ID: ALA5218469
Max Phase: Preclinical
Molecular Formula: C18H15N3O4
Molecular Weight: 337.34
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O
Standard InChI: InChI=1S/C18H15N3O4/c22-14-7-8-15(21-17(14)18(25)19-10-16(23)24)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-9,22H,10H2,(H,19,25)(H,20,21)(H,23,24)
Standard InChI Key: OJQZLQYFPJDTIB-UHFFFAOYSA-N
Associated Targets(Human)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
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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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: 337.34 | Molecular Weight (Monoisotopic): 337.1063 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.55 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.43 | CX Basic pKa: 3.72 | CX LogP: 2.13 | CX LogD: -0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.80 |
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):