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(1'R,4'S)-9-[4-((N-(2-hydroxybenzoyl)sulfamoyl)oxymethyl)-cyclopent-2-en-1-yl]adenine ID: ALA384655
Chembl Id: CHEMBL384655
PubChem CID: 44418954
Max Phase: Preclinical
Molecular Formula: C18H18N6O5S
Molecular Weight: 430.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12
Standard InChI: InChI=1S/C18H18N6O5S/c19-16-15-17(21-9-20-16)22-10-24(15)12-6-5-11(7-12)8-29-30(27,28)23-18(26)13-3-1-2-4-14(13)25/h1-6,9-12,25H,7-8H2,(H,23,26)(H2,19,20,21)/t11-,12+/m1/s1
Standard InChI Key: SRGATSLULOGLFW-NEPJUHHUSA-N
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: 430.45Molecular Weight (Monoisotopic): 430.1059AlogP: 0.92#Rotatable Bonds: 6Polar Surface Area: 162.32Molecular Species: ACIDHBA: 10HBD: 3#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.06CX Basic pKa: 4.58CX LogP: -0.12CX LogD: 0.39Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.48Np Likeness Score: 0.15
References 1. Somu RV, Wilson DJ, Bennett EM, Boshoff HI, Celia L, Beck BJ, Barry CE, Aldrich CC.. (2006) Antitubercular nucleosides that inhibit siderophore biosynthesis: SAR of the glycosyl domain., 49 (26): [PMID:17181146 ] [10.1021/jm061068d ]