2-((5aS,6S,8S,9aR)-6-acetoxy-5a-methyl-1,10-dioxo-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: ALA4576639

PubChem CID: 134188217

Max Phase: Preclinical

Molecular Formula: C27H29NO10

Molecular Weight: 527.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1

Standard InChI:  InChI=1S/C27H29NO10/c1-14(29)34-13-26(4,37-16(3)31)18-9-19-24(32)23-21(38-27(19,5)22(10-18)35-15(2)30)11-20(36-25(23)33)17-7-6-8-28-12-17/h6-8,11-12,18-19,22H,9-10,13H2,1-5H3/t18-,19-,22-,26?,27-/m0/s1

Standard InChI Key:  KCJBHQGKTRQNLF-PQTUVYCNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576639

   ---

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: 527.53

Molecular Weight (Monoisotopic): 527.1791

AlogP: 2.88

#Rotatable Bonds: 6

Polar Surface Area: 148.30

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.21

CX LogP: 0.97

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 1.22

References

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

Source

Source(1):

• Patent Bioactivity Data