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Edotecarin

CAT: 0931-T15200-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T15200-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
174402-32-5
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Bioactivity
Edotecarin is a potent topoisomerase I inhibitor. It can decrease single-strand DNA cleavage (IC50: 50 nM) .
Smiles
O=C1C2=C3C(N(C=4C3=CC=C(O)C4)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C6C(=C2C(=O)N1NC(CO)CO)C=7C(N6)=CC(O)=CC7
Molecular Formula
C29H28N4O11
Molecular Weight
608.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Edotecarin

Edotecarin is a novel, non-camptothecin, DNA topoisomerase I inhibitor. It is member of the class of compounds called indolocarbazoles.

CAS Number174402-32-5
PubChem CID9808998
IUPAC Name13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Molecular FormulaC29H28N4O11
Molecular Weight608.6
XLogP-0.7
Topological Polar Surface Area241
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1120
SMILES
C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)O
InChI
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
InChIKey
QMVPQBFHUJZJCS-NTKFZFFISA-N
Chemical Structure
2D Structure
2D structure of Edotecarin
CAS: 174402-32-5
CID: 9808998
Formula: C29H28N4O11
MW: 608.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.6
XLogP3-0.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass608.17545772
Monoisotopic Mass608.17545772
Topological Polar Surface Area241 Ų
Heavy Atom Count44
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5769025Edotecarin
A21233-5Edotecarin 5mg
A21233-100Edotecarin 100mg
A21233-25Edotecarin 25mg
A21233-1Edotecarin 1mg
A21233-50Edotecarin 50mg
A21233-10Edotecarin 10mg

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