NUT

4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one

Created:	2012-10-12
Last modified:	2021-03-01

Find Related PDB Entry
10 entries where NUT is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	2
Bond Count	74
Aromatic Bond Count	18

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
Synonyms	Nutlin 3a
Systematic Name (OpenEye OEToolkits)	4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
Formula	C₃₀ H₃₀ Cl₂ N₄ O₄
Molecular Weight	581.49
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
SMILES	CACTVS	3.370	COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
Canonical SMILES	CACTVS	3.370	COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
InChI	InChI	1.03	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
InChIKey	InChI	1.03	BDUHCSBCVGXTJM-WUFINQPMSA-N

Drug Info: DrugBank

DrugBank ID	DB17039
Name	Nutlin-3
Groups	investigational
Description	Nutlin-3 is a small molecule inhibitor that targets p53-Mdm2 interaction.[A253057]
Synonyms	Nutlin-3 2-piperazinone, 4-(((4r,5s)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenyl)-1h-imidazol-1-yl)carbonyl)-, rel-
Categories	Stereoisomerism
CAS number	548472-68-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cellular tumor antigen p53	MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDI...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682