VINDESINE SULFATE

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Synonyms
Status
Molecule Category Salt-form
UNII CPH2U7DNDY
Parent Compound: VINDESINE

Structure

InChI Key COFJBSXICYYSKG-OAUVCNBTSA-N
Smiles CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChI
InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34-,35+,36+,39-,40+,41+,42-,43-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H57N5O11S
Molecular Weight 852.02
AlogP 2.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 164.82
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 55.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Friend leukemia virus infected in mouse assessed as inhibition of spleen enlargement at 0.2 mg/kg/day, iv for 10 days relative to untreated control Friend murine leukemia virus 80.0 %
Antimicrobial activity against Friend leukemia virus infected in mouse assessed as inhibition of spleen enlargement at 0.25 mg/kg/day, iv for 10 days relative to untreated control Friend murine leukemia virus 90.0 %
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 2.71 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 3.57 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 6.96 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 5.43 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 7.96 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 3.45 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans 0.45 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -8.93 %

Cross References

Resources Reference
ChEMBL CHEMBL3989543
FDA SRS CPH2U7DNDY
PubChem 76958180
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