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Val-Cit-PAB-Exatecan TFA

CAT: 0013-GTR19238369-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238369-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Val-Cit-PAB-Exatecan TFA is a cleavable linker-payload complex for constructing antibody-drug conjugates (ADCs) . It incorporates the potent topoisomerase I inhibitor DX-8951, enabling targeted delivery and release for the research of novel anticancer therapies in both cellular and animal models.
CAS Number
2928571-44-0
Field of Research
Immunology & Inflammation; Pharmacology & Drug Discovery
Smiles
C (C (O) =O) (F) (F) F.N (C (OCC1=CC=C (NC ([C@@H] (NC ([C@H] (C (C) C) N) =O) CCCNC (N) =O) =O) C=C1) =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
C45H50F4N8O11
Molecular Weight
954.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Val-Cit-PAB-Exatecan TFA
CAS Number2928571-44-0
PubChem CID172419433
IUPAC Name[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)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;2,2,2-trifluoroacetic acid
Molecular FormulaC45H50F4N8O11
Molecular Weight954.9
Topological Polar Surface Area295
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count68
Formal Charge0
Complexity1890
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)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C43H49FN8O9.C2HF3O2/c1-5-43(59)27-15-32-36-25(17-52(32)39(55)26(27)19-60-40(43)56)34-29(13-12-24-21(4)28(44)16-31(49-36)33(24)34)51-42(58)61-18-22-8-10-23(11-9-22)48-37(53)30(7-6-14-47-41(46)57)50-38(54)35(45)20(2)3;3-2(4,5)1(6)7/h8-11,15-16,20,29-30,35,59H,5-7,12-14,17-19,45H2,1-4H3,(H,48,53)(H,50,54)(H,51,58)(H3,46,47,57);(H,6,7)/t29-,30-,35-,43-;/m0./s1
InChIKey
YJKDHOUEELKXQX-XTGXATLSSA-N
Chemical Structure
2D Structure
2D structure of Val-Cit-PAB-Exatecan TFA
CAS: 2928571-44-0
CID: 172419433
Formula: C45H50F4N8O11
MW: 954.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight954.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass954.35351709
Monoisotopic Mass954.35351709
Topological Polar Surface Area295 Ų
Heavy Atom Count68
Formal Charge0
Complexity1890
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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