(5R,5aS,8aR,9R)-5-[4-[(4-nitrophenoxy)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: ALA4878351

PubChem CID: 164626651

Max Phase: Preclinical

Molecular Formula: C31H28N4O10

Molecular Weight: 616.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](n3cc(COc5ccc([N+](=O)[O-])cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H28N4O10/c1-39-25-8-16(9-26(40-2)30(25)41-3)27-20-10-23-24(45-15-44-23)11-21(20)29(22-14-43-31(36)28(22)27)34-12-17(32-33-34)13-42-19-6-4-18(5-7-19)35(37)38/h4-12,22,27-29H,13-15H2,1-3H3/t22-,27+,28-,29-/m0/s1

Standard InChI Key:  UGZZBCUMBGAJRR-MHXSTTJDSA-N

Molfile:  

 
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M  CHG  2  45   1  47  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4878351

   ---

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: 616.58

Molecular Weight (Monoisotopic): 616.1805

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 155.53

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.07

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