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Indotecan (hydrochloride)

CAT: 0804-HY-18351A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18351A-01Size:5 mg
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Description
Indotecan hydrochloride, an indenoisoquinoline derivative, is a potent Topoisomerase I inhibitor, with IC50s of 300, 1200, 560 nM for P388, HCT116, MCF-7 cell lines, respectively. Indotecan hydrochloride prevents the relaxation of supercoiled DNA and can be used for the research of visceral leishmaniasis[1][2].
CAS Number
1228035-68-4
Product Name Alternative
LMP-400 (hydrochloride) ; NSC-724998 (hydrochloride)
UNSPSC
12352005
Target
Topoisomerase
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
COVID-19-anti-virus
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/indotecan-hydrochloride.html
Purity
99.80
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1C2=C(C3=C1C4=CC(OC)=C(C=C4C(N3CCCN5CCOCC5)=O)OC)C=C6OCOC6=C2.Cl
Molecular Formula
C26H27ClN2O7
Molecular Weight
514.95
References & Citations
[1]Balaña-Fouce R, et, al. Indotecan (LMP400) and AM13-55: two novel indenoisoquinolines show potential for treating visceral leishmaniasis. Antimicrob Agents Chemother. 2012 Oct;56 (10) :5264-70.|[2]Seol Y, et, al. Single-Molecule Supercoil Relaxation Assay as a Screening Tool to Determine the Mechanism and Efficacy of Human Topoisomerase IB Inhibitors. Mol Cancer Ther. 2015 Nov;14 (11) :2552-9.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

Indotecan Hydrochloride

See also: Indotecan (has active moiety).

CAS Number1228035-68-4
PubChem CID25113758
IUPAC Name15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;hydrochloride
Molecular FormulaC26H27ClN2O7
Molecular Weight515.0
Topological Polar Surface Area86.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity872
SMILES
COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC.Cl
InChI
InChI=1S/C26H26N2O7.ClH/c1-31-19-10-15-18(13-20(19)32-2)26(30)28(5-3-4-27-6-8-33-9-7-27)24-16-11-21-22(35-14-34-21)12-17(16)25(29)23(15)24;/h10-13H,3-9,14H2,1-2H3;1H
InChIKey
XOLMUSQONFNQQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indotecan Hydrochloride
CAS: 1228035-68-4
CID: 25113758
Formula: C26H27ClN2O7
MW: 515.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass514.1506789
Monoisotopic Mass514.1506789
Topological Polar Surface Area86.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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