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Mal-PEG8-Val-Cit-Exatecan

CAT: 0931-T211497-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211497-01Size:10 mg
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CAS Number
3025787-70-3
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Mal-PEG8-Val-Cit-Exatecan (Compound 1033) is a drug-linker conjugate designed for antibody-drug conjugates (ADCs), comprising Exatecan and a linker. It is utilized in the synthesis of ADCs.
Smiles
N(C([C@@H](NC([C@@H](NC(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(CCN1C(=O)C=CC1=O)=O)=O)[C@H](C)C)=O)C)=O)[C@@H]2C3=C4C(C=5N(C4)C(=O)C6=C(C5)[C@](CC)(O)C(=O)OC6)=NC=7C3=C(CC2)C(C)=C(F)C7
Molecular Formula
C58H78FN7O18
Molecular Weight
1180.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mal-PEG8-amide-Val-Ala-Exatecan
CAS Number3025787-70-3
PubChem CID170724253
IUPAC Name(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
Molecular FormulaC58H78FN7O18
Molecular Weight1180.3
XLogP-1.6
Topological Polar Surface Area307
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count37
Heavy Atom Count84
Formal Charge0
Complexity2380
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)O
InChI
InChI=1S/C58H78FN7O18/c1-6-58(75)41-31-45-53-39(33-66(45)56(73)40(41)34-84-57(58)74)51-43(8-7-38-36(4)42(59)32-44(62-53)50(38)51)63-54(71)37(5)61-55(72)52(35(2)3)64-47(68)12-15-76-17-19-78-21-23-80-25-27-82-29-30-83-28-26-81-24-22-79-20-18-77-16-13-60-46(67)11-14-65-48(69)9-10-49(65)70/h9-10,31-32,35,37,43,52,75H,6-8,11-30,33-34H2,1-5H3,(H,60,67)(H,61,72)(H,63,71)(H,64,68)/t37-,43-,52-,58-/m0/s1
InChIKey
WVZJKDYLENRLPP-KJUCRIQOSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG8-amide-Val-Ala-Exatecan
CAS: 3025787-70-3
CID: 170724253
Formula: C58H78FN7O18
MW: 1180.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1180.3
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count20
Rotatable Bond Count37
Exact Mass1179.53873683
Monoisotopic Mass1179.53873683
Topological Polar Surface Area307 Ų
Heavy Atom Count84
Formal Charge0
Complexity2380
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19263872-01Mal-PEG8-Val-Cit-Exatecan
HY-177681N- (Mal) -N- (PEG8-Val-Cit-PAB-MMAE) -N- (PEG8-Val-Cit-PAB-Exatecan)
HY-176766Mal-PEG8-Val-Ala-Exatecan
BA2636-5Mal-PEG8-Val-Ala-PAB-Exatecan
HY-156758-01Mal-PEG8-Val-Cit-PAB-MMAF
BA2648-5Mal-PEG8-Val-Cit-PAB-MMAE
GTR19254301-01Mal-amide-PEG8-Val-Cit-PAB-PNP
GTR19254135-01Mal-amide-PEG8-Val-Cit-PAB-OH
GTR19231392-01Mal-PEG8-amide-Val-Ala- (4-NH2) -Exatecan
MBS5819513Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan

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