methyl 3-((3S,3aR,4R,5aR,6R,7S,9aR,9bR)-4-hydroxy-6,9a,9b-trimethyl-8-oxo-7-(prop-1-en-2-yl)-3-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate

ID: ALA4244417

PubChem CID: 145985754

Max Phase: Preclinical

Molecular Formula: C31H50O5

Molecular Weight: 502.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1C(=O)C[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC

Standard InChI:  InChI=1S/C31H50O5/c1-19(2)25-22(33)18-30(7)23(28(25,5)15-12-24(34)35-9)17-21(32)26-20(11-16-29(26,30)6)31(8)14-10-13-27(3,4)36-31/h20-21,23,25-26,32H,1,10-18H2,2-9H3/t20-,21+,23+,25+,26-,28+,29+,30+,31+/m0/s1

Standard InChI Key:  QORRMDDSKORVQB-GBMQQILOSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4244417

   ---

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: 502.74

Molecular Weight (Monoisotopic): 502.3658

AlogP: 6.27

#Rotatable Bonds: 5

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: 2.46

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