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.
SID24831432 ID: ALA1506308
Chembl Id: CHEMBL1506308
PubChem CID: 4540182
Max Phase: Preclinical
Molecular Formula: C21H18N4O3S
Molecular Weight: 406.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1
Standard InChI: InChI=1S/C21H18N4O3S/c1-28-16-9-7-14(8-10-16)18-13-29-21(22-18)23-20(27)17-11-12-19(26)25(24-17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,22,23,27)
Standard InChI Key: JQXROLXJEVWFRL-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
Calculated Properties Molecular Weight: 406.47Molecular Weight (Monoisotopic): 406.1100AlogP: 3.94#Rotatable Bonds: 5Polar Surface Area: 83.89Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.62CX Basic pKa: ┄CX LogP: 4.07CX LogD: 3.88Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.70Np Likeness Score: -1.91
References 1. PubChem BioAssay data set,
