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Val-Cit-PAB-DEA-Dxd

CAT: 0931-T87865-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87865-01Size:10 mg
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CAS Number
2964543-53-9
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Val-Cit-PAB-DEA-Dxd (compound 81) serves as a Drug-Linker Conjugate for Antibody-Drug Conjugates (ADCs), comprising a linker coupled with the cytotoxic agent Dxd, a DNA topoisomerase I inhibitor. This compound is utilized in the synthesis of ADCs [1].
Smiles
N(C(COC(N(CCN(C(OCC1=CC=C(NC([C@@H](NC([C@H](C(C)C)N)=O)CCCNC(N)=O)=O)C=C1)=O)C)C)=O)=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
C50H61FN10O12
Molecular Weight
1013.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Val-Cit-PAB-DEA-Dxd
CAS Number2964543-53-9
PubChem CID171364512
IUPAC Name[2-[[(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]-2-oxoethyl] N-[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
Molecular FormulaC50H61FN10O12
Molecular Weight1013.1
XLogP0.5
Topological Polar Surface Area307
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Heavy Atom Count73
Formal Charge0
Complexity2190
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C50H61FN10O12/c1-7-50(70)32-19-37-42-30(21-61(37)45(65)31(32)23-71-46(50)66)40-34(15-14-29-26(4)33(51)20-36(57-42)39(29)40)56-38(62)24-73-49(69)60(6)18-17-59(5)48(68)72-22-27-10-12-28(13-11-27)55-43(63)35(9-8-16-54-47(53)67)58-44(64)41(52)25(2)3/h10-13,19-20,25,34-35,41,70H,7-9,14-18,21-24,52H2,1-6H3,(H,55,63)(H,56,62)(H,58,64)(H3,53,54,67)/t34-,35-,41-,50-/m0/s1
InChIKey
DVSBNZJUFGPUNY-XPWLFZPOSA-N
Chemical Structure
2D Structure
2D structure of Val-Cit-PAB-DEA-Dxd
CAS: 2964543-53-9
CID: 171364512
Formula: C50H61FN10O12
MW: 1013.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1013.1
XLogP30.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Exact Mass1012.44544558
Monoisotopic Mass1012.44544558
Topological Polar Surface Area307 Ų
Heavy Atom Count73
Formal Charge0
Complexity2190
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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