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(R)-8-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-2-(5-(methylsulfonyl)pyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one ID: ALA4066256
Chembl Id: CHEMBL4066256
PubChem CID: 117852241
Max Phase: Preclinical
Molecular Formula: C25H29N3O6S
Molecular Weight: 499.59
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
Standard InChI: InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
Standard InChI Key: AABBLHFMQYNECK-NRFANRHFSA-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
Calculated Properties Molecular Weight: 499.59Molecular Weight (Monoisotopic): 499.1777AlogP: 2.02#Rotatable Bonds: 5Polar Surface Area: 117.11Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.59CX Basic pKa: 8.39CX LogP: 0.67CX LogD: -0.36Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.62Np Likeness Score: -0.53
References 1. Chobanian HR, Guo Y, Pio B, Tang H, Teumelsan N, Clements M, Frie J, Ferguson R, Guo Z, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest B, Hampton C, Pai LY, Corona A, Metzger J, Tong V, Joshi EM, Xu L, Owens K, Maloney K, Sullivan K, Pasternak A.. (2017) The design and synthesis of novel spirocyclic heterocyclic sulfone ROMK inhibitors as diuretics., 27 (4): [PMID:28111141 ] [10.1016/j.bmcl.2016.10.032 ]