ID: ALA4249044

Max Phase: Preclinical

Molecular Formula: C37H50F3NO4

Molecular Weight: 629.80

Molecule Type: Small molecule

Representations

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]c6ccc(OC(F)(F)F)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1

Standard InChI:  InChI=1S/C37H50F3NO4/c1-31(2)13-9-14-36(8,45-31)23-12-15-34(6)28(23)25(42)17-27-33(5)18-22-21-16-20(44-37(38,39)40)10-11-24(21)41-30(22)32(3,4)29(33)26(43)19-35(27,34)7/h10-11,16,23,25,27-29,41-42H,9,12-15,17-19H2,1-8H3/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1

Standard InChI Key:  BJTJHPNQMGQVLK-ZUVMCECZSA-N

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

Properties

Molecular Weight: 629.80

Molecular Weight (Monoisotopic): 629.3692

AlogP: 8.65

#Rotatable Bonds: 2

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.14

CX LogD: 8.14

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.35

Np Likeness Score: 1.83

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