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Duocarmycin SA

CAT: 0931-T11118-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11118-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130288-24-3
Target
DNA Alkylator/Crosslinker, Apoptosis, Necroptosis, ADC Cytotoxin, Antibiotic
Related Pathways
DNA Damage/DNA Repair, Antibody-drug Conjugate/ADC Related, Apoptosis, Microbiology/Virology
Bioactivity
Duocarmycin SA is an extremely potent cytotoxic agent and antitumor antibiotic that induces sequence-selective alkylation of duplex DNA, with an IC50 of 10 pM. It demonstrates synergistic cytotoxicity against glioblastoma multiforme (GBM) cells when combined with proton radiation in vitro.
Smiles
C(=O)(N1C=2[C@]3([C@](C3)(C1)[H])C4=C(NC(C(OC)=O)=C4)C(=O)C2)C=5NC=6C(C5)=CC(OC)=C(OC)C6OC
Molecular Formula
C25H23N3O7
Molecular Weight
477.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Duocarmycin Sa

Duocarmycin SA is an indolecarboxamide.

CAS Number130288-24-3
PubChem CID115369
IUPAC Namemethyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
Molecular FormulaC25H23N3O7
Molecular Weight477.5
XLogP2.6
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity971
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC
InChI
InChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)22(34-3)21(17)33-2)23(30)28-10-12-9-25(12)13-7-15(24(31)35-4)27-20(13)16(29)8-18(25)28/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25-/m1/s1
InChIKey
VQNATVDKACXKTF-XELLLNAOSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin Sa
CAS: 130288-24-3
CID: 115369
Formula: C25H23N3O7
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass477.15360008
Monoisotopic Mass477.15360008
Topological Polar Surface Area123 Ų
Heavy Atom Count35
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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