The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
ID: ALA1563641
Max Phase: Preclinical
Molecular Formula: C22H23N5O3S
Molecular Weight: 437.53
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C22H23N5O3S/c1-26-20(24-25-22(26)31-15-19(28)27-10-12-30-13-11-27)17-8-5-9-18(14-17)23-21(29)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,23,29)
Standard InChI Key: JFKPYUBHTOUKDP-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 437.53Molecular Weight (Monoisotopic): 437.1522AlogP: 2.69#Rotatable Bonds: 6Polar Surface Area: 89.35Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.36CX LogP: 2.14CX LogD: 2.14Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.60Np Likeness Score: -2.48
References 1. PubChem BioAssay data set,
