2-((5aS,6S,8S)-10-acetoxy-6-(4-cyanobenzoyloxy)-5a-methyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-8-yl)propane-1,2-diyl diacetate

ID: ALA4536996

PubChem CID: 155548516

Max Phase: Preclinical

Molecular Formula: C35H32N2O11

Molecular Weight: 656.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OCC(C)(OC(C)=O)[C@H]1CC2=C(OC(C)=O)c3c(cc(-c4cccnc4)oc3=O)O[C@]2(C)[C@@H](OC(=O)c2ccc(C#N)cc2)C1

Standard InChI:  InChI=1S/C35H32N2O11/c1-19(38)43-18-34(4,47-21(3)40)25-13-26-31(44-20(2)39)30-28(15-27(45-33(30)42)24-7-6-12-37-17-24)48-35(26,5)29(14-25)46-32(41)23-10-8-22(16-36)9-11-23/h6-12,15,17,25,29H,13-14,18H2,1-5H3/t25-,29-,34?,35-/m0/s1

Standard InChI Key:  XBWYAYSEKPBHJX-AAFBLAIWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536996

   ---

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: 656.64

Molecular Weight (Monoisotopic): 656.2006

AlogP: 4.52

#Rotatable Bonds: 8

Polar Surface Area: 181.32

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.21

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: 0.66

References

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

Source

Source(1):

• Patent Bioactivity Data