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Chemical structure of LEM-14-1189

GC75068

LEM-14-1189

Also known as N-[3-[bis[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl]-1-oxoisochromene-3-carboxamide

LEM-14-1189, a LEM-14 derivative, is a NSDs inhibitor with IC50s of 418 μM (NSD1), 111 μM (NSD2), and 60 μM (NSD3), respectively

ChemicalCAS2987501-17-5MW682.81FormulaC35H34N6O5S2
CAS number
2987501-17-5
Molecular weight
682.81
Formula
C35H34N6O5S2
Solubility
DMSO： 100 mg/mL (146·45 mM; Need ultrasonic)
InChIKey
YLIXLTMOWMXIPA-UHFFFAOYSA-N
Catalogue number
GC75068
Brand
GLPBIO
Computed properties PubChem CID 137796293 · XLogP 5.3 · TPSA 198 Ų · H-bond donors 3
XLogP
5.3
TPSA
198 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
9
Heavy atoms
48

SMILES C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CN(CCCNC(=O)C4=CC5=CC=CC=C5C(=O)O4)CC6=NC7=C(C8=C(S7)CCCC8)C(=O)N6

Computed descriptors from PubChem (CID 137796293), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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