TC-5115

CAT: 0013-GTR19210394-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19210394-02Size:5 mg

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Description

TC-5115 is a potent and selective inhibitor of the MLL1 methyltransferase (IC50 = 16 nM), which catalyzes histone H3 lysine 4 methylation. This compound is a valuable research tool for investigating MLL-driven leukemogenesis and has demonstrated efficacy in preclinical in vitro and in vivo models of MLL-rearranged acute leukemia.

CAS Number

2458182-10-8

Field of Research

Epigenetics & Chromatin

Purity

99.44% (May vary between batches)

Smiles

O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (CN (CC4CN (CC5=CC=CS5) C4) CC[C@@H] (C (O) =O) N) [C@H]1O

Molecular Formula

C23H32N8O5S

Molecular Weight

532.62

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine

CAS Number	2458182-10-8
PubChem CID	146672971
IUPAC Name	(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid
Molecular Formula	C23H32N8O5S
Molecular Weight	532.6
XLogP	-2.8
Topological Polar Surface Area	217
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Heavy Atom Count	37
Formal Charge	0
Complexity	781

SMILES

C1C(CN1CC2=CC=CS2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O

InChI

InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1

InChIKey

KJOQVBZBXKPYJX-XVZIYINBSA-N

Chemical Structure

2D Structure

CAS: 2458182-10-8

CID: 146672971

Formula: C23H32N8O5S

MW: 532.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	532.6
XLogP3	-2.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	532.22163732
Monoisotopic Mass	532.22163732
Topological Polar Surface Area	217 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	781
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TC-5115

Chemical Information

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