(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)propane-1,2-diyl diacetate

ID: ALA4565264

PubChem CID: 145154669

Max Phase: Preclinical

Molecular Formula: C25H29NO9

Molecular Weight: 487.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@](C)(OC(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/C25H29NO9/c1-13(27)32-12-24(3,34-14(2)28)16-8-17-22(30)21-19(35-25(17,4)20(29)9-16)10-18(33-23(21)31)15-6-5-7-26-11-15/h5-7,10-11,16-17,20,22,29-30H,8-9,12H2,1-4H3/t16-,17-,20-,22-,24+,25-/m1/s1

Standard InChI Key:  IQTLJIZQLZRFRU-BTUXNFOLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4565264

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 487.51

Molecular Weight (Monoisotopic): 487.1842

AlogP: 2.16

#Rotatable Bonds: 5

Polar Surface Area: 145.39

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: 4.21

CX LogP: -0.33

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: 1.20

References

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

Source

Source(1):

• Patent Bioactivity Data