(5R,5aS,8aR,9R)-5-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

ID: ALA4862047

PubChem CID: 164623953

Max Phase: Preclinical

Molecular Formula: C32H31N3O9

Molecular Weight: 601.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCc2cn([C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1

Standard InChI:  InChI=1S/C32H31N3O9/c1-37-19-5-7-20(8-6-19)41-14-18-13-35(34-33-18)30-22-12-25-24(43-16-44-25)11-21(22)28(29-23(30)15-42-32(29)36)17-9-26(38-2)31(40-4)27(10-17)39-3/h5-13,23,28-30H,14-16H2,1-4H3/t23-,28+,29-,30-/m0/s1

Standard InChI Key:  XUDUARKEVKAACF-UUAGDVGUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4862047

   ---

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: 601.61

Molecular Weight (Monoisotopic): 601.2060

AlogP: 4.14

#Rotatable Bonds: 9

Polar Surface Area: 121.62

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: 0.17

References

1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F..  (2020)  Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020).,  208  [PMID:32992133] [10.1016/j.ejmech.2020.112830]

Source

Source(1):

• Scientific Literature