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MC-Val-Cit-PAB-Exatecan

CAT: 0931-T77847-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T77847-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2504068-28-2
Target
Drug-Linker Conjugates for ADC, Topoisomerase
Related Pathways
Antibody-drug Conjugate/ADC Related, DNA Damage/DNA Repair
Purity
0.9803
Bioactivity
MC-Val-Cit-PAB-Exatecan (MC-Val-Cit-PAB-DX8951) consists of a cytotoxin, the topoisomerase I inhibitor DX-8951, and a linker sensitive to cathepsin, forming a drug-linker conjugate for antibody-drug conjugates (ADCs) .
Smiles
N(C(OCC1=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN2C(=O)C=CC2=O)=O)[C@H](C)C)=O)CCCNC(N)=O)=O)C=C1)=O)[C@@H]3C4=C5C(C=6N(C5)C(=O)C7=C(C6)[C@](CC)(O)C(=O)OC7)=NC=8C4=C(CC3)C(C)=C(F)C8
Molecular Formula
C53H60FN9O12
Molecular Weight
1034.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MC-Val-Cit-PAB-Exatecan
CAS Number2504068-28-2
PubChem CID155323537
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(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]carbamate
Molecular FormulaC53H60FN9O12
Molecular Weight1034.1
XLogP1.6
Topological Polar Surface Area298
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Heavy Atom Count75
Formal Charge0
Complexity2340
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C53H60FN9O12/c1-5-53(73)34-22-39-46-32(24-63(39)49(69)33(34)26-74-50(53)70)44-36(17-16-31-28(4)35(54)23-38(58-46)43(31)44)60-52(72)75-25-29-12-14-30(15-13-29)57-47(67)37(10-9-20-56-51(55)71)59-48(68)45(27(2)3)61-40(64)11-7-6-8-21-62-41(65)18-19-42(62)66/h12-15,18-19,22-23,27,36-37,45,73H,5-11,16-17,20-21,24-26H2,1-4H3,(H,57,67)(H,59,68)(H,60,72)(H,61,64)(H3,55,56,71)/t36-,37-,45-,53-/m0/s1
InChIKey
LTDBDCBQBJSDFT-AZRSLHAWSA-N
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-Exatecan
CAS: 2504068-28-2
CID: 155323537
Formula: C53H60FN9O12
MW: 1034.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1034.1
XLogP31.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Exact Mass1033.43454655
Monoisotopic Mass1033.43454655
Topological Polar Surface Area298 Ų
Heavy Atom Count75
Formal Charge0
Complexity2340
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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