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TS-002455

CAT: 0931-T203269-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T203269-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2702331-04-0
Target
DNA/RNA Synthesis, DNA Methyltransferase
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Bioactivity
TS-002455 (Example 668) acts as an inhibitor of Lin28a-dep Z11, demonstrating an IC50 of less than 1 μM. It is the enantiomer of TS-002266.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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GTR19241373-01TS-002455
A24367-10TS-002455 10mg
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