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(5Z)-4-benzo[1,3]dioxol-5-ylmethylidene-2-phenylamino-4H-oxazol-5-one
ID: ALA5205773
Chembl Id: CHEMBL5205773
PubChem CID: 168294863
Max Phase: Preclinical
Molecular Formula: C17H12N2O4
Molecular Weight: 308.29
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1OC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C17H12N2O4/c20-16-13(8-11-6-7-14-15(9-11)22-10-21-14)19-17(23-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19)/b13-8-
Standard InChI Key: LZFKDOSPCLVRMC-JYRVWZFOSA-N
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 308.29 | Molecular Weight (Monoisotopic): 308.0797 | AlogP: 2.78 | #Rotatable Bonds: 2 |
Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 0.59 | CX LogP: 3.52 | CX LogD: 3.52 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.53 |
References
1. Tahtouh T, Durieu E, Villiers B, Bruyère C, Nguyen TL, Fant X, Ahn KH, Khurana L, Deau E, Lindberg MF, Sévère E, Miege F, Roche D, Limanton E, L'Helgoual'ch JM, Burgy G, Guiheneuf S, Herault Y, Kendall DA, Carreaux F, Bazureau JP, Meijer L.. (2022) Structure-Activity Relationship in the Leucettine Family of Kinase Inhibitors., 65 (2.0): [PMID:34928152] [10.1021/acs.jmedchem.1c01141] |