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SPDB-DM4

CAT: 0013-GTR19224964-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224964-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SPDB-DM4 is a maytansinoid-based drug-linker conjugate for constructing antibody-drug conjugates (ADCs) . It is widely used in oncology research, where studies demonstrate its potent antitumor activity in both in vitro cytotoxicity assays and in vivo xenograft models.
CAS Number
1626359-62-3
Field of Research
Pharmacology & Drug Discovery
Smiles
[H][C@@]12C[C@@] (O) (NC (=O) O1) [C@] ([H]) (OC) \C=C/C=C (C) \Cc1cc (OC) c (Cl) c (c1) N (C) C (=O) C[C@H] (OC (=O) [C@H] (C) N (C) C (=O) CCC (C) (C) SSCCCC (=O) ON1C (=O) CCC1=O) [C@]1 (C) O[C@H]1[C@@H]2C
Molecular Formula
C46H63ClN4O14S2
Molecular Weight
995.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DM4-Spdb
CAS Number1626359-62-3
PubChem CID137699229
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16Z,18Z,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]-2-methyl-5-oxopentan-2-yl]disulfanyl]butanoate
Molecular FormulaC46H63ClN4O14S2
Molecular Weight995.6
XLogP2.9
Topological Polar Surface Area271
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count67
Formal Charge0
Complexity1910
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)CCC(C)(C)SSCCCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C46H63ClN4O14S2/c1-26-13-11-14-33(61-10)46(59)25-32(62-43(58)48-46)27(2)41-45(6,64-41)34(24-38(55)50(8)30-22-29(21-26)23-31(60-9)40(30)47)63-42(57)28(3)49(7)35(52)18-19-44(4,5)67-66-20-12-15-39(56)65-51-36(53)16-17-37(51)54/h11,13-14,22-23,27-28,32-34,41,59H,12,15-21,24-25H2,1-10H3,(H,48,58)/b14-11-,26-13-/t27-,28+,32+,33-,34+,41+,45+,46+/m1/s1
InChIKey
LAVNQRWLLQGEIB-CUSRITNRSA-N
Chemical Structure
2D Structure
2D structure of DM4-Spdb
CAS: 1626359-62-3
CID: 137699229
Formula: C46H63ClN4O14S2
MW: 995.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight995.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass994.3470727
Monoisotopic Mass994.3470727
Topological Polar Surface Area271 Ų
Heavy Atom Count67
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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