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TLN-232

CAT: 0013-GTR19209562-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209562-02Size:50 mg
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Description
TLN-232 (CAP-232) is a synthetic cyclic heptapeptide and a pyruvate kinase M2 (M2PK) inhibitor. It disrupts tumor cell glycolysis and exhibits antineoplastic activity in research. Studies in vitro and in vivo have explored its potential in oncology, particularly targeting cancer metabolism.
CAS Number
158899-10-6
Smiles
C (C=1C=2C (NC1) =CC=CC2) [C@@H]3C (=O) N[C@@H] (CCCCN) C (=O) N[C@H] (C (N[C@@H] ([C@@H] (C) O) C (N) =O) =O) CSSC[C@H] (NC ([C@@H] (CC4=CC=CC=C4) N) =O) C (=O) N3
Molecular Formula
C36H49N9O7S2
Molecular Weight
783.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 154732002
CAS Number158899-10-6
PubChem CID154732002
IUPAC Name(4R,7S,10R,13R)-7-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
Molecular FormulaC36H49N9O7S2
Molecular Weight784.0
XLogP-0.5
Topological Polar Surface Area327
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count54
Formal Charge0
Complexity1290
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](CC4=CC=CC=C4)N)O
InChI
InChI=1S/C36H49N9O7S2/c1-20(46)30(31(39)47)45-36(52)29-19-54-53-18-28(43-32(48)24(38)15-21-9-3-2-4-10-21)35(51)42-27(16-22-17-40-25-12-6-5-11-23(22)25)34(50)41-26(33(49)44-29)13-7-8-14-37/h2-6,9-12,17,20,24,26-30,40,46H,7-8,13-16,18-19,37-38H2,1H3,(H2,39,47)(H,41,50)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t20-,24-,26+,27-,28+,29+,30+/m1/s1
InChIKey
XBCFQAGFOXLGBK-OYNNYJHJSA-N
Chemical Structure
2D Structure
2D structure of CID 154732002
CAS: 158899-10-6
CID: 154732002
Formula: C36H49N9O7S2
MW: 784.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight784.0
XLogP3-0.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass783.31963728
Monoisotopic Mass783.31963728
Topological Polar Surface Area327 Ų
Heavy Atom Count54
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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