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SID49820998 ID: ALA1528476
Chembl Id: CHEMBL1528476
PubChem CID: 136601296
Max Phase: Preclinical
Molecular Formula: C18H20N4O4S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
Standard InChI: InChI=1S/C18H20N4O4S/c23-14-9-5-4-8-12(14)16(25)21-19-10-13-15(24)20-18(27)22(17(13)26)11-6-2-1-3-7-11/h4-5,8-11,19,23H,1-3,6-7H2,(H,21,25)(H,20,24,27)/b13-10+
Standard InChI Key: CMOJFCJULDLNOC-JLHYYAGUSA-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: 388.45Molecular Weight (Monoisotopic): 388.1205AlogP: 1.09#Rotatable Bonds: 4Polar Surface Area: 110.77Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.52CX Basic pKa: ┄CX LogP: 2.59CX LogD: 2.32Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.27Np Likeness Score: -1.21
References 1. PubChem BioAssay data set,