ID: ALA3402828
Chembl Id: CHEMBL3402828
PubChem CID: 18184758
Max Phase: Preclinical
Molecular Formula: C16H14N2O4
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
Standard InChI: InChI=1S/C16H14N2O4/c1-2-20-15-17-18(16(19)22-15)12-7-6-10-14(11-12)21-13-8-4-3-5-9-13/h3-11H,2H2,1H3
Standard InChI Key: OPUUTKNZIZBSCJ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 298.30 | Molecular Weight (Monoisotopic): 298.0954 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.19 |
| 1. Patel JZ, Ahenkorah S, Vaara M, Staszewski M, Adams Y, Laitinen T, Navia-Paldanius D, Parkkari T, Savinainen JR, Walczyński K, Laitinen JT, Nevalainen TJ.. (2015) Loratadine analogues as MAGL inhibitors., 25 (7): [PMID:25752982] [10.1016/j.bmcl.2015.02.037] |
| 2. Point V,Bénarouche A,Zarrillo J,Guy A,Magnez R,Fonseca L,Raux B,Leclaire J,Buono G,Fotiadu F,Durand T,Carrière F,Vaysse C,Couëdelo L,Cavalier JF. (2016) Slowing down fat digestion and absorption by an oxadiazolone inhibitor targeting selectively gastric lipolysis., 123 [PMID:27543878] [10.1016/j.ejmech.2016.08.009] |
| 3. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S.. (2021) Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery., 209 [PMID:33071055] [10.1016/j.ejmech.2020.112908] |
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