3-((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-6-oxo-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-1,2,4-oxadiazol-5(4H)-one

ID: ALA4251500

PubChem CID: 145984126

Max Phase: Preclinical

Molecular Formula: C32H50N2O6

Molecular Weight: 558.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](Oc5noc(=O)[nH]5)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1

Standard InChI:  InChI=1S/C32H50N2O6/c1-27(2)12-9-13-32(8,40-27)18-10-15-30(6)23(18)19(35)16-21-29(5)14-11-22(38-25-33-26(37)39-34-25)28(3,4)24(29)20(36)17-31(21,30)7/h18-19,21-24,35H,9-17H2,1-8H3,(H,33,34,37)/t18-,19+,21+,22-,23-,24-,29+,30+,31+,32+/m0/s1

Standard InChI Key:  UUJNDNMWRJVROK-JAETZRRZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4251500

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.76

Molecular Weight (Monoisotopic): 558.3669

AlogP: 5.68

#Rotatable Bonds: 3

Polar Surface Area: 114.65

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.86

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 4.68

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.49

Np Likeness Score: 2.27

References

1. Wu Q, Chen P, Tu G, Li M, Pan B, Guo Y, Zhai J, Fu H..  (2018)  Synthesis and evaluation of panaxatriol derivatives as Na+, K+-ATPase inhibitors.,  28  (17): [PMID:30049579] [10.1016/j.bmcl.2018.07.027]

Source

Source(1):

• Scientific Literature