(3R,4R,5bR,7R,7aR,8S,10aR,10bR)-7-Hydroxy-1,1,5a,10a,10b-pentamethyl-8-((R)-2,6,6-trimethyl-tetrahydro-pyran-2-yl)-hexadecahydro-cyclopenta[5,6]naphtho[2,1-c]azepine-3,12-dione

ID: ALA4246372

PubChem CID: 145984543

Max Phase: Preclinical

Molecular Formula: C30H49NO4

Molecular Weight: 487.73

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

Standard InChI:  InChI=1S/C30H49NO4/c1-25(2)12-9-13-30(8,35-25)18-10-15-28(6)23(18)19(32)16-21-27(5)14-11-22(34)31-26(3,4)24(27)20(33)17-29(21,28)7/h18-19,21,23-24,32H,9-17H2,1-8H3,(H,31,34)/t18-,19+,21+,23-,24-,27+,28+,29+,30+/m0/s1

Standard InChI Key:  KPIHBTYGWSGVMC-IHEBSQTDSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4246372

   ---

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: 487.73

Molecular Weight (Monoisotopic): 487.3662

AlogP: 5.43

#Rotatable Bonds: 1

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: 2.41

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