ID: ALA369515

Max Phase: Preclinical

Molecular Formula: C38H62N2O8SSi2

Molecular Weight: 763.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO[Si](C)(C)C)C[C@H]3O[C@@H]2O1

Standard InChI:  InChI=1S/C38H62N2O8SSi2/c1-23-17-37(40-31(39)20-49-37)38(48-51(6,7)8)33(45-23)46-29-16-25-9-10-28-27(35(25,21-41)18-30(29)47-38)11-13-34(2)26(24-15-32(42)43-19-24)12-14-36(28,34)22-44-50(3,4)5/h15,23,25-30,33,41H,9-14,16-22H2,1-8H3,(H2,39,40)/t23-,25+,26-,27+,28-,29-,30-,33+,34-,35-,36+,37+,38?/m1/s1

Standard InChI Key:  MPEFSOBLCQKHQA-FWAKGOJHSA-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: 763.16

Molecular Weight (Monoisotopic): 762.3765

AlogP:

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References

1. Van Quaquebeke E, Simon G, André A, Dewelle J, El Yazidi M, Bruyneel F, Tuti J, Nacoulma O, Guissou P, Decaestecker C, Braekman JC, Kiss R, Darro F..  (2005)  Identification of a novel cardenolide (2''-oxovoruscharin) from Calotropis procera and the hemisynthesis of novel derivatives displaying potent in vitro antitumor activities and high in vivo tolerance: structure-activity relationship analyses.,  48  (3): [PMID:15689169] [10.1021/jm049405a]

Source

Source(1):

• Scientific Literature