VINBLASTINE SULFATE


Trade Names	VELBAN VINBLASTINE SULFATE
Synonyms	29060-LE 29060LE Alkaban-aq NSC-49842 Velban Velbe Vinblast,lederle Vinblastine sulfate Vinblastine sulphate Vinblastini sulfas Vincaleukoblastine sulfate Vlb monosulfate
Status
Molecule Category	Salt-form
UNII	N00W22YO2B
EPA CompTox	DTXSID7047853
Parent Compound:	VINBLASTINE

Structure


InChI Key	KDQAABAKXDWYSZ-PNYVAJAMSA-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(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChI	InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C46H60N4O13S
Molecular Weight	909.07
AlogP	3.99
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	154.1
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	59.0

Pharmacology

Mechanism of Action	Action	Reference
Tubulin inhibitor	INHIBITOR	DailyMed Wikipedia

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	0.36-15.44
Structural protein	-	130-130	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	-	-	-	66
Electrophorus electricus	-	-	-	-	15.44
Equus caballus	-	-	-	-	0.36
Homo sapiens	500	1-550	-	-	-
Plasmodium falciparum	-	0.32-398.11	-	-	-
Plasmodium falciparum 7G8	-	1.05	-	-	-
Plasmodium falciparum D10	-	1.05	-	-	-
Plasmodium falciparum HB3	-	1	-	-	-
Sus scrofa	-	130-130	-	-	-

Target Conservation


Protein: Tubulin Description: Tubulin beta-4A chain Organism : Homo sapiens P04350 ENSG00000104833






Protein: Tubulin Description: Tubulin beta chain Organism : Homo sapiens P07437 ENSG00000196230










Protein: Tubulin Description: Tubulin alpha-3C chain Organism : Homo sapiens P0DPH7 ENSG00000198033












Protein: Tubulin Description: Tubulin alpha-1B chain Organism : Homo sapiens P68363 ENSG00000123416










Protein: Tubulin Description: Tubulin alpha-4A chain Organism : Homo sapiens P68366 ENSG00000127824










Protein: Tubulin Description: Tubulin beta-4B chain Organism : Homo sapiens P68371 ENSG00000188229














Protein: Tubulin Description: Tubulin beta-3 chain Organism : Homo sapiens Q13509 ENSG00000258947











Protein: Tubulin Description: Tubulin beta-2A chain Organism : Homo sapiens Q13885 ENSG00000137267











Protein: Tubulin Description: Tubulin beta-8 chain Organism : Homo sapiens Q3ZCM7 ENSG00000261456



Protein: Tubulin Description: Tubulin alpha-3E chain Organism : Homo sapiens Q6PEY2 ENSG00000152086











Protein: Tubulin Description: Tubulin alpha-1A chain Organism : Homo sapiens Q71U36 ENSG00000167552










Protein: Tubulin Description: Tubulin alpha-1C chain Organism : Homo sapiens Q9BQE3 ENSG00000167553










Protein: Tubulin Description: Tubulin beta-6 chain Organism : Homo sapiens Q9BUF5 ENSG00000176014











Protein: Tubulin Description: Tubulin beta-2B chain Organism : Homo sapiens Q9BVA1 ENSG00000137285













Protein: Tubulin Description: Tubulin beta-1 chain Organism : Homo sapiens Q9H4B7 ENSG00000101162

Cross References

Resources	Reference
ChEMBL	CHEMBL378544
FDA SRS	N00W22YO2B
Guide to Pharmacology	6851
PDB	VLB
PubChem	5388983
SureChEMBL	SCHEMBL3549
ZINC	ZINC85432544

CONTENTS