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OTS186935 trihydrochloride

CAT: 0931-T12344L-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12344L-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2093401-85-3
Target
Others, Histone Methyltransferase
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
OTS186935 trihydrochloride, a protein methyltransferase inhibitor of SUV39H2, has an IC50 of 6.49 nM.
Smiles
Cl.Cl.Cl.COc1cc(OC)c(cc1Cl)-c1cn2ccc(cc2n1)N1CC[C@@H](C1)NCc1ccncc1
Molecular Formula
C25H29Cl4N5O2
Molecular Weight
573.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

OTS186935 trihydrochloride
CAS Number2093401-85-3
PubChem CID140914439
IUPAC Name(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride
Molecular FormulaC25H29Cl4N5O2
Molecular Weight573.3
Topological Polar Surface Area63.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity624
SMILES
COC1=CC(=C(C=C1C2=CN3C=CC(=CC3=N2)N4CC[C@@H](C4)NCC5=CC=NC=C5)Cl)OC.Cl.Cl.Cl
InChI
InChI=1S/C25H26ClN5O2.3ClH/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17;;;/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3;3*1H/t18-;;;/m0.../s1
InChIKey
UXNKFOZNMKWGRK-LPECGTQYSA-N
Chemical Structure
2D Structure
2D structure of OTS186935 trihydrochloride
CAS: 2093401-85-3
CID: 140914439
Formula: C25H29Cl4N5O2
MW: 573.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass573.104586
Monoisotopic Mass571.107536
Topological Polar Surface Area63.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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TID40185-01OTS186935 trihydrochloride
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HY-122181B-01OTS186935 (hydrochloride)
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