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DC1SMe

CAT: 0931-T10969-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10969-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
501666-85-9
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
DC1 is an ADC cytotoxin, similar to the small groove-binding DNA alkylating agent CC-1065. DC1 can be used to synthesize antibody-drug conjugates targeted to the treatment of cancer. DC1Sme is a DC1 derivative with IC50 values of Ramos, Namalwa, HL60 / s and COLO 205 cancer cells of 22pm, 10pm, 32pm and 250pm, respectively.
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(O)C=7C2=CC=CC7
Molecular Formula
C35H30ClN5O4S2
Molecular Weight
684.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DC1SMe
CAS Number501666-85-9
PubChem CID10327248
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
Molecular FormulaC35H30ClN5O4S2
Molecular Weight684.2
XLogP5.8
Topological Polar Surface Area181
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity1150
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)O)CCl
InChI
InChI=1S/C35H30ClN5O4S2/c1-46-47-11-10-32(43)37-22-6-8-26-19(12-22)14-28(39-26)34(44)38-23-7-9-27-20(13-23)15-29(40-27)35(45)41-18-21(17-36)33-25-5-3-2-4-24(25)31(42)16-30(33)41/h2-9,12-16,21,39-40,42H,10-11,17-18H2,1H3,(H,37,43)(H,38,44)/t21-/m1/s1
InChIKey
TVEHPTDUSKNJAT-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of DC1SMe
CAS: 501666-85-9
CID: 10327248
Formula: C35H30ClN5O4S2
MW: 684.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight684.2
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass683.1427745
Monoisotopic Mass683.1427745
Topological Polar Surface Area181 Ų
Heavy Atom Count47
Formal Charge0
Complexity1150
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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