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DC0-NH2

CAT: 0931-T10968-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10968-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
615538-51-7
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
The cytotoxicity of DC0-NH2 is 1000 times that of commonly used anti-cancer drugs (such as doxorubicin) . It is the effect part of ADC. It is a simplified simulation of DC1 and has better stability. DC0-NH2 can bind to the small groove of DNA, and then adenine residue is alkylated by its propabenzindole (CBI) component.
Smiles
Nc1ccc2[nH]c(cc2c1)C(=O)Nc1ccc2[nH]c(cc2c1)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
Molecular Formula
C31H24ClN5O3
Molecular Weight
550.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-5-Amino-N-(2-(1-(chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole-3-carbonyl)-1H-indol-5-yl)-1H-indole-2-carboxamide
CAS Number615538-51-7
PubChem CID12082753
IUPAC Name5-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
Molecular FormulaC31H24ClN5O3
Molecular Weight550.0
XLogP5.3
Topological Polar Surface Area127
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity969
SMILES
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)N)C=C(C7=CC=CC=C72)O)CCl
InChI
InChI=1S/C31H24ClN5O3/c32-14-18-15-37(27-13-28(38)21-3-1-2-4-22(21)29(18)27)31(40)26-12-17-10-20(6-8-24(17)36-26)34-30(39)25-11-16-9-19(33)5-7-23(16)35-25/h1-13,18,35-36,38H,14-15,33H2,(H,34,39)/t18-/m1/s1
InChIKey
PANFWPQOVGEWSD-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-Amino-N-(2-(1-(chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole-3-carbonyl)-1H-indol-5-yl)-1H-indole-2-carboxamide
CAS: 615538-51-7
CID: 12082753
Formula: C31H24ClN5O3
MW: 550.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.0
XLogP35.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass549.1567673
Monoisotopic Mass549.1567673
Topological Polar Surface Area127 Ų
Heavy Atom Count40
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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