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IndiMitecan

CAT: 0931-T60200-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T60200-01Size:1 mg
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CAS Number
915360-05-3
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Purity
0.9853
Bioactivity
IndiMitecan (LMP776) is an inhibitor of topoisomerase I (Top1) with anticancer activities [1].
Smiles
COc1cc2c3C(=O)c4cc5OCOc5cc4-c3n(CCCn3ccnc3)c(=O)c2cc1OC
Molecular Formula
C25H21N3O6
Molecular Weight
459.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Indimitecan

structure in first source

CAS Number915360-05-3
PubChem CID11519397
IUPAC Name20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-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
Molecular FormulaC25H21N3O6
Molecular Weight459.4
XLogP2.2
Topological Polar Surface Area92.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity864
SMILES
COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6C=CN=C6)OC
InChI
InChI=1S/C25H21N3O6/c1-31-18-8-14-17(11-19(18)32-2)25(30)28(6-3-5-27-7-4-26-12-27)23-15-9-20-21(34-13-33-20)10-16(15)24(29)22(14)23/h4,7-12H,3,5-6,13H2,1-2H3
InChIKey
GCILEJUNEYIABW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indimitecan
CAS: 915360-05-3
CID: 11519397
Formula: C25H21N3O6
MW: 459.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass459.14303540
Monoisotopic Mass459.14303540
Topological Polar Surface Area92.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M35375-01IndiMitecan
HY-18350AIndimitecan (hydrochloride)
MBS5810928Indimitecan HCl

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