2-hydroxy-2-((5aS,6S,8S,9aR)-6-hydroxy-5a-methyl-1,10-dioxo-3-(pyridin-3-yl)-1,5a,6,7,8,9,9a,10-octahydropyrano[4,3-b]chromen-8-yl)propyl 4-cyanobenzoate

ID: ALA4539524

PubChem CID: 134309786

Max Phase: Preclinical

Molecular Formula: C29H26N2O8

Molecular Weight: 530.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1

Standard InChI:  InChI=1S/C29H26N2O8/c1-28(36,15-37-26(34)17-7-5-16(13-30)6-8-17)19-10-20-25(33)24-22(39-29(20,2)23(32)11-19)12-21(38-27(24)35)18-4-3-9-31-14-18/h3-9,12,14,19-20,23,32,36H,10-11,15H2,1-2H3/t19-,20-,23-,28?,29-/m0/s1

Standard InChI Key:  HXFVTRKRSBCWFS-UKGGDCOSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539524

   ---

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: 530.53

Molecular Weight (Monoisotopic): 530.1689

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 159.95

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.67

CX Basic pKa: 4.21

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: 0.66

References

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

Source

Source(1):

• Patent Bioactivity Data