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DC4SMe

CAT: 0931-T10976-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10976-01Size:100 mg
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CAS Number
615538-47-1
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
The IC50s of DC4SMe on Ramos, Namalwa and HL60 / s cancer cells were 1.9 nM, 2.9 nM and 1.8 nM, respectively. DC4SMe can be used for targeted therapy of tumors. DC4SMe is a phosphate prodrug of the cytotoxic DNA alkylating agent DC4 and can be used in the synthesis of antibody-drug conjugates (ADC) .
Smiles
C(Cl)[C@H]1C2=C(N(C(=O)C3=CC=4C(N3)=CC=C(NC(=O)C5=CC=6C(N5)=CC=C(NC(CCSSC)=O)C6)C4)C1)C=C(OP(=O)(O)O)C=7C2=CC=CC7
Molecular Formula
C35H31ClN5O7PS2
Molecular Weight
764.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DC4SMe
CAS Number615538-47-1
PubChem CID12147919
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[[5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
Molecular FormulaC35H31ClN5O7PS2
Molecular Weight764.2
XLogP4.5
Topological Polar Surface Area227
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1330
SMILES
CSSCCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl
InChI
InChI=1S/C35H31ClN5O7PS2/c1-50-51-11-10-32(42)37-22-6-8-26-19(12-22)14-28(39-26)34(43)38-23-7-9-27-20(13-23)15-29(40-27)35(44)41-18-21(17-36)33-25-5-3-2-4-24(25)31(16-30(33)41)48-49(45,46)47/h2-9,12-16,21,39-40H,10-11,17-18H2,1H3,(H,37,42)(H,38,43)(H2,45,46,47)/t21-/m1/s1
InChIKey
GUHZUPDFYIAIMU-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of DC4SMe
CAS: 615538-47-1
CID: 12147919
Formula: C35H31ClN5O7PS2
MW: 764.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight764.2
XLogP34.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass763.1091054
Monoisotopic Mass763.1091054
Topological Polar Surface Area227 Ų
Heavy Atom Count51
Formal Charge0
Complexity1330
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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