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Denibulin (hydrochloride)

CAT: 0804-HY-14919ASize: 1 EachDry Ice: NoHazardous: No
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Description
Denibulin (MN-029) hydrochloride is an anti-angiogenic agent with anticancer activity. It can cause rapid closure of blood vessels in solid tumors and lead to dose-dependent killing of tumor cells, effectively enhancing the antitumor effects of radiation and cisplatin chemotherapy[1].
CAS Number
779356-64-8
Product Name Alternative
MN-029
UNSPSC
12352005
Target
Microtubule/Tubulin
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/denibulin-hydrochloride.html
Smiles
O=C(OC)NC1=NC2=CC(SC3=CC=C(NC([C@@H](N)C)=O)C=C3)=CC=C2N1.Cl
Molecular Formula
C18H20ClN5O3S
Molecular Weight
421.90
References & Citations
[1]Shi W, et al. Preclinical studies of the novel vascular disrupting agent MN-029. Anticancer Res. 2005 Nov-Dec;25 (6B) :3899-904.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Denibulin Hydrochloride

Denibulin Hydrochloride is the hydrochloride salt of denibulin, a small molecular vascular disrupting agent, with potential antimitotic and antineoplastic activities. Denibulin selectively targets and reversibly binds to the colchicine-binding site on tubulin and inhibits microtubule assembly. This results in the disruption of the cytoskeleton of tumor endothelial cells, ultimately leading to cell cycle arrest, blockage of cell division and apoptosis. This causes inadequate blood flow to the tumor and eventually leads to a decrease in tumor cell proliferation., a small molecule vascular disrupting agent (VDA), with potential antimitotic and antineoplastic activity. Denibulin selectively targets and reversibly binds to the colchicine-binding site on tubulin and inhibits microtubule assembly. This results in the disruption of the cytoskeleton of tumor endothelial cells (EC), ultimately leading to cell cycle arrest, blockage of cell division and apoptosis. This causes inadequate blood flow to the tumor and eventually leads to a decrease in tumor cell proliferation.

CAS Number779356-64-8
PubChem CID11661757
IUPAC Namemethyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.9
Topological Polar Surface Area147
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity529
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N.Cl
InChI
InChI=1S/C18H19N5O3S.ClH/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2;/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25);1H/t10-;/m0./s1
InChIKey
JUMSCXLBFWHCRA-PPHPATTJSA-N
Chemical Structure
2D Structure
2D structure of Denibulin Hydrochloride
CAS: 779356-64-8
CID: 11661757
Formula: C18H20ClN5O3S
MW: 421.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass421.0975384
Monoisotopic Mass421.0975384
Topological Polar Surface Area147 Ų
Heavy Atom Count28
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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