(3S,4R)-2-(6-Benzoyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-6-chloro-4-benzo[d]isoxazol-3-one

ID: ALA492076

PubChem CID: 44564425

Max Phase: Preclinical

Molecular Formula: C25H20ClNO5

Molecular Weight: 449.89

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O

Standard InChI:  InChI=1S/C25H20ClNO5/c1-25(2)23(29)21(27-24(30)17-10-9-16(26)13-20(17)32-27)18-12-15(8-11-19(18)31-25)22(28)14-6-4-3-5-7-14/h3-13,21,23,29H,1-2H3/t21-,23+/m1/s1

Standard InChI Key:  KFIMSPQUMKCRGB-GGAORHGYSA-N

Molfile:  

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M  END

Associated Targets(Human)

ABCC9 Tclin Sulfonylurea receptor 2 (109 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 449.89Molecular Weight (Monoisotopic): 449.1030AlogP: 4.60#Rotatable Bonds: 3
Polar Surface Area: 81.67Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.17CX Basic pKa: CX LogP: 4.69CX LogD: 4.69
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.46Np Likeness Score: 0.20

References

1. Zhang X, Qiu Y, Li X, Bhattacharjee S, Woods M, Kraft P, Lundeen SG, Sui Z..  (2009)  Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence.,  17  (2): [PMID:19101153] [10.1016/j.bmc.2008.11.055]

Source