NA

ID: ALA4244884

PubChem CID: 145983558

Max Phase: Preclinical

Molecular Formula: C36H51NO3

Molecular Weight: 545.81

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)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1

Standard InChI:  InChI=1S/C36H51NO3/c1-31(2)15-11-16-36(8,40-31)23-14-17-34(6)28(23)25(38)18-27-33(5)19-22-21-12-9-10-13-24(21)37-30(22)32(3,4)29(33)26(39)20-35(27,34)7/h9-10,12-13,23,25,27-29,37-38H,11,14-20H2,1-8H3/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1

Standard InChI Key:  RYPLJABMUJCZDP-ZUVMCECZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4244884

   ---

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: 545.81

Molecular Weight (Monoisotopic): 545.3869

AlogP: 7.75

#Rotatable Bonds: 1

Polar Surface Area: 62.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.38

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]

2. Wu Q, Wang R, Shi Y, Li W, Li M, Chen P, Pan B, Wang Q, Li C, Wang J, Sun G, Sun X, Fu H..  (2020)  Synthesis and biological evaluation of panaxatriol derivatives against myocardial ischemia/reperfusion injury in the rat.,  185  [PMID:31655431] [10.1016/j.ejmech.2019.111729]

Source

Source(1):

• Scientific Literature