(22R,25S)-3beta-Acetoxy-5-en-25-(2'[5'-(naphthalen-1"-yl)]-1',3',4'-oxadiazolyl)furostan

ID: ALA4761926

PubChem CID: 162659970

Max Phase: Preclinical

Molecular Formula: C40H50N2O4

Molecular Weight: 622.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@H](CC[C@H](C)c6nnc(-c7cccc8ccccc78)o6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C40H50N2O4/c1-23(37-41-42-38(46-37)30-12-8-10-26-9-6-7-11-29(26)30)13-16-34-24(2)36-35(45-34)22-33-31-15-14-27-21-28(44-25(3)43)17-19-39(27,4)32(31)18-20-40(33,36)5/h6-12,14,23-24,28,31-36H,13,15-22H2,1-5H3/t23-,24+,28-,31+,32-,33-,34+,35-,36-,39-,40-/m0/s1

Standard InChI Key:  SVKWLKSRDFUKNZ-BSWHSDIGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761926

   ---

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: 622.85

Molecular Weight (Monoisotopic): 622.3771

AlogP: 9.30

#Rotatable Bonds: 6

Polar Surface Area: 74.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: 1.37

References

1. Zhang J,Wang X,Yang J,Guo L,Wang X,Song B,Dong W,Wang W.  (2020)  Novel diosgenin derivatives containing 1,3,4-oxadiazole/thiadiazole moieties as potential antitumor agents: Design, synthesis and cytotoxic evaluation.,  186  [PMID:31761382] [10.1016/j.ejmech.2019.111897]

Source

Source(1):

• Scientific Literature