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Duocarmycin SA

CAT: 0957-E8298Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0957-E8298Size:1 mg
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Description
Duocarmycin SA is a potent antitumor antibiotic with an IC50 of 10 pM. It is an extremely potent cytotoxic agent capable of inducing a sequence-selective alkylation of duplex DNA and can be used in research treatment for glioblastoma multiforme (GBM) .
CAS Number
130288-24-3
Synonyms
KRASG12C IN-13
Target
Antibiotics
Activity
Microbiology

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
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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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