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

ID: ALA4247150

PubChem CID: 145982848

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

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)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1

Standard InChI:  InChI=1S/C30H50O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-21,23-24,31-32H,9-17H2,1-8H3/t18-,19+,20-,21+,23-,24-,27+,28+,29+,30+/m0/s1

Standard InChI Key:  KFKKZRLTDFEEMH-CGQLKEFYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4247150

   ---

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: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 5.92

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: 3.16

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