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DTAGV-1 hydrochloride

CAT: 0931-T36254Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36254Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2624313-16-0
Target
Others
Related Pathways
Others
Bioactivity
Hydrochloride salt of dTAGV-1. Suitable for use in vivo. Following ip administration of 10 mg/kg in mice: T = 4.43 h; Cmax = 2123 ng mL-1; AUCinf = 18517 hr*ng mL-1 and CL = 9.05 mL min-1 kg-1 Negative control dTAGV-1-NEG also available. Important: It is recommended that DMSO stock solutions of this compound are made and used on the same day and are not subjected to freeze/thaw.
Smiles
CC[C@@H](C1=CC(OC)=C(C(OC)=C1)OC)C(N2CCCC[C@H]2C(O[C@H](CCC3=CC(OC)=C(C=C3)OC)C4=CC=CC=C4OCC(NCCCCCCC(N[C@H](C(N5C[C@@H](C[C@H]5C(N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)=O)O)=O)C(C)(C)C)=O)=O)=O)=O.Cl
Molecular Formula
C68H91ClN6O14S
Molecular Weight
1284
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

dTAGV-1 hydrochloride
CAS Number2624313-16-0
PubChem CID155970211
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate;hydrochloride
Molecular FormulaC68H91ClN6O14S
Molecular Weight1284.0
Topological Polar Surface Area271
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Heavy Atom Count90
Formal Charge0
Complexity2210
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C.Cl
InChI
InChI=1S/C68H90N6O14S.ClH/c1-12-49(47-36-57(84-9)61(86-11)58(37-47)85-10)65(79)73-34-20-18-22-51(73)67(81)88-54(31-25-44-26-32-55(82-7)56(35-44)83-8)50-21-16-17-23-53(50)87-40-60(77)69-33-19-14-13-15-24-59(76)72-63(68(4,5)6)66(80)74-39-48(75)38-52(74)64(78)71-42(2)45-27-29-46(30-28-45)62-43(3)70-41-89-62;/h16-17,21,23,26-30,32,35-37,41-42,48-49,51-52,54,63,75H,12-15,18-20,22,24-25,31,33-34,38-40H2,1-11H3,(H,69,77)(H,71,78)(H,72,76);1H/t42-,48+,49-,51-,52-,54+,63+;/m0./s1
InChIKey
WZEDGWVEEAWMSD-LNVAYBNASA-N
Chemical Structure
2D Structure
2D structure of dTAGV-1 hydrochloride
CAS: 2624313-16-0
CID: 155970211
Formula: C68H91ClN6O14S
MW: 1284.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1284.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Exact Mass1282.6002505
Monoisotopic Mass1282.6002505
Topological Polar Surface Area271 Ų
Heavy Atom Count90
Formal Charge0
Complexity2210
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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