(R)-2-((5aR,6R,8R,9aR,10R)-6,10-dihydroxy-5a-methyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,8,9,9a,10-octahydropyrano[4,3-b]chromen-8-yl)-2-hydroxypropyl acetate

ID: ALA4519710

PubChem CID: 134188211

Max Phase: Preclinical

Molecular Formula: C23H27NO8

Molecular Weight: 445.47

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@](C)(O)[C@H]1C[C@@H](O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1

Standard InChI:  InChI=1S/C23H27NO8/c1-12(25)30-11-22(2,29)14-7-15-20(27)19-17(32-23(15,3)18(26)8-14)9-16(31-21(19)28)13-5-4-6-24-10-13/h4-6,9-10,14-15,18,20,26-27,29H,7-8,11H2,1-3H3/t14-,15-,18-,20-,22+,23-/m1/s1

Standard InChI Key:  DAMNHPBVADWBQN-NWEBNPNNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4519710

    ---

Associated Targets(Human)

SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 445.47Molecular Weight (Monoisotopic): 445.1737AlogP: 1.59#Rotatable Bonds: 4
Polar Surface Area: 139.32Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.46CX Basic pKa: 4.21CX LogP: -0.77CX LogD: -0.77
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.60Np Likeness Score: 1.39

References

1.  (2016)  Class of tricyclic analogue, preparation method and use thereof, 

Source