(22R,25R)-3beta-Acetoxy-5-en-25-(2'[5'-p-methoxyphenyl]-1',3',4'-oxadiazoly1)furostan

ID: ALA4756047

PubChem CID: 162655410

Max Phase: Preclinical

Molecular Formula: C37H50N2O5

Molecular Weight: 602.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc([C@H](C)CC[C@H]3O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(C)=O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3C)o2)cc1

Standard InChI:  InChI=1S/C37H50N2O5/c1-21(34-38-39-35(44-34)24-8-11-26(41-6)12-9-24)7-14-31-22(2)33-32(43-31)20-30-28-13-10-25-19-27(42-23(3)40)15-17-36(25,4)29(28)16-18-37(30,33)5/h8-12,21-22,27-33H,7,13-20H2,1-6H3/t21-,22-,27+,28-,29+,30+,31-,32+,33+,36+,37+/m1/s1

Standard InChI Key:  LUNURHWFNMJYPQ-LADDZIPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756047

   ---

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: 602.82

Molecular Weight (Monoisotopic): 602.3720

AlogP: 8.15

#Rotatable Bonds: 7

Polar Surface Area: 83.68

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: 1.47

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