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SMCC-DM1

CAT: 0931-T16899-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T16899-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228105-51-8
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Purity
0.9925
Bioactivity
SMCC-DM1 is a drug-coupler coupler consisting of a potent microtubule disrupter, DM1, and a coupler, SMCC, for the preparation of antibody-drug couplers.
Smiles
CO[C@@H]1\C=C/C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)N(CC3CCC(CC3)C(=O)ON3C(=O)CCC3=O)C2=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
Molecular Formula
C51H66ClN5O16S
Molecular Weight
1072.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DM1-Smcc
CAS Number1228105-51-8
PubChem CID92131096
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
Molecular FormulaC51H66ClN5O16S
Molecular Weight1072.6
XLogP2.1
Topological Polar Surface Area283
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Heavy Atom Count74
Formal Charge0
Complexity2250
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C51H66ClN5O16S/c1-27-10-9-11-37(69-8)51(67)25-35(70-49(66)53-51)28(2)45-50(4,72-45)38(24-42(61)55(6)33-21-31(20-27)22-34(68-7)44(33)52)71-47(64)29(3)54(5)39(58)18-19-74-36-23-43(62)56(46(36)63)26-30-12-14-32(15-13-30)48(65)73-57-40(59)16-17-41(57)60/h9-11,21-22,28-30,32,35-38,45,67H,12-20,23-26H2,1-8H3,(H,53,66)/b11-9+,27-10+/t28-,29+,30?,32?,35+,36?,37-,38+,45+,50+,51+/m1/s1
InChIKey
IADUWZMNTKHTIN-MLSWMBHTSA-N
Chemical Structure
2D Structure
2D structure of DM1-Smcc
CAS: 1228105-51-8
CID: 92131096
Formula: C51H66ClN5O16S
MW: 1072.6
Interactive 3D Structure
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View on PubChemRaw 3D data

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