Nutlin-3A 1.6μM R06 exp294

Inhibits p53-MDM2 interaction

PubChem Name: Nutlin-3A
Synonyms: Nutlin-3a chiral
CAS #: 675576-98-4
PubChem CID: 11433190
IUPAC: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
INCHI Name: InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
INCHI Key: BDUHCSBCVGXTJM-WUFINQPMSA-N
Molecular Weight: 581.5
Canonical SMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
Isomeric SMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
Molecular Formula: C30H30Cl2N4O4

HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C30H30Cl2N4O4 581.17169; found 581.17346

Sensitive/Resistant hits (FDR<0.05)	CRANKS	Score Plot	Top 30 Genes	Screen Similarity	Top 30 Sensitive GO terms	Top 30 Resistant GO terms
15/64	Scores	View	View	View	View	View

Screen	Correlation	Plot
Olaparib 4μM R08 exp512	0.078	View
Rucaparib 6.5μM R08 exp520	0.071	View
Quercetin 20μM R08 exp517	0.07	View
Pterostilbene 16μM R02 exp78	0.067	View
Talazoparib 0.006μM R06 exp299	0.067	View
Sulforaphane 9μM R08 exp525	0.061	View
Trimetrexate 0.03μM R08 exp535	0.053	View
Diepoxybutane 3μM R07 exp354	0.125	View
AICAR 240μM R03 exp116	0.084	View
AICAR 240μM R05 exp211	0.074	View
Aphidicolin 0.4μM R08 exp440	0.07	View
Genistein 15μM R07 exp360	0.069	View
Mitomycin-C 0.06μM R08 exp503	0.063	View
GSK626616 14μM R08 exp485	0.061	View
CB-5083 0.4μM R08 exp468	0.058	View
BVD-523 15μM R02 exp67	0.057	View
Benzoate 20000μM R08 exp456	0.056	View
Lead acetate 2000μM R08 exp497	0.056	View
Hippuristanol 0.12μM R08 exp488	0.055	View
Lead acetate 2000μM R08 exp498 no dilution day6	0.055	View
MS023 2μM R03 exp134	0.054	View
Mdivi-1 15μM R05 exp217	0.054	View
Atovaquone 15μM R08 exp451	0.054	View
Menadione 5μM R06 exp292	0.053	View
Centrinone 0.5μM R07 exp343	0.052	View
2-Methoxyestradiol 0.55 to 1μM on day4 R07 exp312	0.051	View
Arsenate 40μM R06 exp264	0.051	View

GO Term	Fold Change	Genes
double-strand break repair via alternative nonhomologous end joining	381.03	POLQ,HELQ
double-strand break repair via nonhomologous end joining	54.43	SMARCAL1,POLQ,DCLRE1B,HELQ
telomere organization	22.64	SMARCAL1,ATRX,DCLRE1B,YY1
double-strand break repair	17.06	SMARCAL1,POLQ,DCLRE1B,HELQ,GEN1,YY1
catalytic activity, acting on DNA	14.47	SMARCAL1,POLQ,ATRX,DCLRE1B,HELQ,GEN1
regulation of DNA repair	14.15	POLQ,OTUB1,HELQ,MRGBP,YY1
DNA repair	9.71	SMARCAL1,POLQ,ATRX,DCLRE1B,OTUB1,HELQ,GEN1,YY1
chromosome organization	9.05	SMARCAL1,POLQ,ATRX,DCLRE1B,HELQ,SMC2,YY1
DNA damage response	7.99	SMARCAL1,POLQ,PPM1D,ATRX,MDM4,DCLRE1B,OTUB1,HELQ,GEN1,YY1
DNA metabolic process	7.98	SMARCAL1,POLQ,PPM1D,ATRX,DCLRE1B,OTUB1,LEF1,HELQ,GEN1,YY1

GO Term	Fold Change	Genes
RecQ family helicase-topoisomerase III complex	552.50	RMI2,RMI1,BLM
resolution of recombination intermediates	331.50	RMI2,RMI1,BLM
Fanconi anaemia nuclear complex	184.17	FANCM,CENPS,CENPX
resolution of meiotic recombination intermediates	147.33	RMI1,FANCM,CENPS,CENPX
response to gamma radiation	57.55	TP53,CHEK2,HSF1,BAK1,PML
DNA-templated DNA replication maintenance of fidelity	52.12	BLM,FANCM,CENPS,CENPX,SLFN11
replication fork processing	48.04	BLM,FANCM,CENPS,CENPX
recombinational repair	32.50	RMI2,RMI1,BLM,FANCM,TOP3A,SWSAP1,NSMCE4A
PML body	31.57	TP53,BLM,CHEK2,HSF1,TOP3A,PML
double-strand break repair via homologous recombination	28.58	RMI2,RMI1,BLM,FANCM,TOP3A,NSMCE4A
double-strand break repair	27.49	RMI2,TP53,RMI1,BLM,CHEK2,FANCM,TOP3A,ZBTB7A,SWSAP1,NSMCE4A
response to ionizing radiation	24.92	TP53,BLM,CHEK2,HSF1,BAK1,PML
DNA recombination	22.10	RMI2,RMI1,BLM,FANCM,CENPS,TOP3A,CENPX,SWSAP1,NSMCE4A
DNA replication	19.94	RMI2,RMI1,BLM,FANCM,CENPS,CENPX,SLFN11
DNA repair	17.60	RMI2,TP53,RMI1,BLM,CHEK2,FANCM,CENPS,TRIP12,PWWP3A,HSF1,TOP3A,CENPX,ZBTB7A,SWSAP1,NSMCE4A
DNA damage response	13.91	RMI2,TP53,RMI1,BLM,CHEK2,FANCM,CENPS,TRIP12,PWWP3A,HSF1,TOP3A,CENPX,SLFN11,ZBTB7A,BAK1,PML,SWSAP1,NSMCE4A
DNA metabolic process	12.35	RMI2,TP53,RMI1,BLM,CHEK2,FANCM,CENPS,TRIP12,PWWP3A,HSF1,TOP3A,CENPX,SLFN11,ZBTB7A,SWSAP1,NSMCE4A
nuclear body	7.50	RMI2,TP53,RMI1,BLM,CHEK2,TRIP12,HSF1,TOP3A,INTS13,PML,NSMCE4A
cell cycle process	6.95	TP53,RMI1,BLM,CHEK2,FANCM,CENPS,TOP3A,CENPX,CKS2,INTS13,PML