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Merck
CN

SML2496

D-I03

≥98% (HPLC)

Synonym(s):

1-(2-(Diethylamino)ethyl)-3-(2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl)thiourea, N-[2-(Diethylamino)ethyl]-N′-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]-thiourea

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About This Item

Empirical Formula (Hill Notation):
C23H36N6S
CAS Number:
688342-78-1
Molecular Weight:
428.64
UNSPSC Code:
12352200
NACRES:
NA.77

Key Documents

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Assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

SMILES string

S=C(NCCN(CC)CC)NC1=CC2=C(C=C1)N=C(N3CCN(CC)CC3)C=C2C

InChI

1S/C23H36N6S/c1-5-27(6-2)11-10-24-23(30)25-19-8-9-21-20(17-19)18(4)16-22(26-21)29-14-12-28(7-3)13-15-29/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,30)

InChI key

UXDGHRWOHOPKIL-UHFFFAOYSA-N

Related Categories

Biochem/physiol Actions

D-I03 is a selective RAD52 inhibitor (IC50 = 5 and 8 μM, respectively, by SSA and DNA pairing (D-loop formation) assay; <5% RAD51 inhibition at 80 μM) that blocks single-strand DNA (ssDNA) annealing (SSA)-, but not homology dependent recombination (HDR)-, mediated double-strand break (DSB) repair (5-30 μM using respective U2OS reporter cells) and reduces nuclear RAD52, but not RAD51, foci formation (2.5 μM) upon DNA damage by cisplatin. D-I03 selectively suppresses BRCA1-deficient over BRCA1-proficient cancer cells and exerts synergistic activity with PARP1 inhibitors against BRCA1-deficient cancer both in cultures (1 & 2.5 μM) and in mice (50 mg/kg/day i.p.) in vivo.
Selective RAD52 inhibitor that blocks RAD52-mediatetd DNA repair and suppresses BRCA1-deficient cancer both in cultures and in mice in vivo.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
0000361737
0000356000
0000253560
0000361737
0000356000

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Fei Huang et al.
Nucleic acids research, 44(9), 4189-4199 (2016-02-14)
RAD52 is a member of the homologous recombination (HR) pathway that is important for maintenance of genome integrity. While single RAD52 mutations show no significant phenotype in mammals, their combination with mutations in genes that cause hereditary breast cancer and
Katherine Sullivan-Reed et al.
Cell reports, 23(11), 3127-3136 (2018-06-14)
PARP inhibitors (PARPis) have been used to induce synthetic lethality in BRCA-deficient tumors in clinical trials with limited success. We hypothesized that RAD52-mediated DNA repair remains active in PARPi-treated BRCA-deficient tumor cells and that targeting RAD52 should enhance the synthetic

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