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TS-002455

CAT: 0013-GTR19241373-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241373-02Size:50 mg
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Description
TS-002455 (Example 668) is the enantiomer of TS-002266 and functions as a potent Lin28a-dep Z11 inhibitor with sub-micromolar activity (IC50 < 1 μM) . This small molecule is a valuable research tool for studying RNA-binding proteins in developmental biology and oncology, applicable in both in vitro and cellular assays.
CAS Number
2702331-04-0
Field of Research
Cell Biology, Epigenetics & Chromatin, Molecular Biology
Smiles
O=C1C=2C (N (C=C1C (O) =O) C=3C=CC (=NC3) N4CC (N (C) C) C4) =CC (=C (Cl) C2) N5[C@H] (COC6=C (Cl) C (OC) =CC=N6) CCC5
Molecular Formula
C31H32Cl2N6O5
Molecular Weight
639.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-chloro-7-[(2S)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CAS Number2702331-04-0
PubChem CID156848406
IUPAC Name6-chloro-7-[(2S)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC31H32Cl2N6O5
Molecular Weight639.5
XLogP3.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1080
SMILES
CN(C)C1CN(C1)C2=NC=C(C=C2)N3C=C(C(=O)C4=CC(=C(C=C43)N5CCC[C@H]5COC6=NC=CC(=C6Cl)OC)Cl)C(=O)O
InChI
InChI=1S/C31H32Cl2N6O5/c1-36(2)20-14-37(15-20)27-7-6-18(13-35-27)39-16-22(31(41)42)29(40)21-11-23(32)25(12-24(21)39)38-10-4-5-19(38)17-44-30-28(33)26(43-3)8-9-34-30/h6-9,11-13,16,19-20H,4-5,10,14-15,17H2,1-3H3,(H,41,42)/t19-/m0/s1
InChIKey
NCITWGARARNEHR-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of 6-chloro-7-[(2S)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CAS: 2702331-04-0
CID: 156848406
Formula: C31H32Cl2N6O5
MW: 639.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight639.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass638.1811235
Monoisotopic Mass638.1811235
Topological Polar Surface Area112 Ų
Heavy Atom Count44
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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