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ID: ALA5203643
Max Phase: Preclinical
Molecular Formula: C20H21N3O3
Molecular Weight: 351.41
Associated Items:
Representations Canonical SMILES: COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1
Standard InChI: InChI=1S/C20H21N3O3/c1-25-20(24)16-12-23(13-16)11-14-5-7-15(8-6-14)18-10-19(26-22-18)17-4-2-3-9-21-17/h2-9,16,19H,10-13H2,1H3
Standard InChI Key: MWUKKCYKRLZBDN-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 351.41Molecular Weight (Monoisotopic): 351.1583AlogP: 2.55#Rotatable Bonds: 5Polar Surface Area: 64.02Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.13CX LogP: 2.24CX LogD: 2.05Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.77Np Likeness Score: -1.11
References 1. Park SJ, Yeon SK, Kim Y, Kim HJ, Kim S, Kim J, Choi JW, Kim B, Lee EH, Kim R, Seo SH, Lee J, Kim JW, Lee HY, Hwang H, Bahn YS, Cheong E, Park JH, Park KD.. (2022) Discovery of Novel Sphingosine-1-Phosphate-1 Receptor Agonists for the Treatment of Multiple Sclerosis., 65 (4.0): [PMID:35077170 ] [10.1021/acs.jmedchem.1c01979 ]
