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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)

KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kcnj1 ATP-sensitive inward rectifier potassium channel 1 (313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 499.59Molecular Weight (Monoisotopic): 499.1777AlogP: 2.02#Rotatable Bonds: 5
Polar 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: -0.36
Aromatic 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]

Source