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GGTI 298 TFA salt

CAT: 0957-S7466-1mgSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0957-S7466-1mgSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217457-86-7
Target
Transferase
Applications
Metabolism
Smiles
CC (C) CC (C (=O) OC) NC (=O) C1=C (C=C (C=C1) NCC (CS) N) C2=CC=CC3=CC=CC=C32.C (=O) (C (F) (F) F) O
Molecular Formula
C27H33N3O3S.C2HF3O2
Additionnal Information
GGTI 298 is a geranylgeranyltransferase I inhibitor with ability to arrest human tumor cells in the G1 phase of the cell cycle and induce apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

GGTI298 Trifluoroacetate

GGTI 298 trifluoroacetate is an organic molecular entity. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor.

CAS Number1217457-86-7
PubChem CID16078971
IUPAC Namemethyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
Molecular FormulaC29H34F3N3O5S
Molecular Weight593.7
Topological Polar Surface Area132
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity744
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H33N3O3S.C2HF3O2/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22;3-2(4,5)1(6)7/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31);(H,6,7)/t19-,25+;/m1./s1
InChIKey
WALKWJPZELDSKT-UFABNHQSSA-N
Chemical Structure
2D Structure
2D structure of GGTI298 Trifluoroacetate
CAS: 1217457-86-7
CID: 16078971
Formula: C29H34F3N3O5S
MW: 593.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass593.21712685
Monoisotopic Mass593.21712685
Topological Polar Surface Area132 Ų
Heavy Atom Count41
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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C12710-25mgGGTI 298 TFA salt
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