Details of the Drug

General Information of Drug (ID: DM5KXFI)

Drug Name
NUTLIN-3
Synonyms
Nutlin-3; 548472-68-0; 890090-75-2; nutlin-3A; nutlin 3; (+/-)-Nutlin3; CHEMBL211045; Nutlin 3(Random Configuration); MDM2 Antagonist, Nutlin-3, Racemic; 4-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one; 4-({4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one; 4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 581.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H30Cl2N4O4
IUPAC Name
4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
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
InChI
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)
InChIKey
BDUHCSBCVGXTJM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
216345
ChEBI ID
CHEBI:93777
CAS Number
548472-68-0
TTD ID
D01QKK
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cellular tumor antigen p53 (TP53) TT7SBF5 P53_HUMAN Inhibitor [1]
Mdm2 messenger RNA (MDM2 mRNA) TT9TE0O MDM2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cellular tumor antigen p53 (TP53) DTT TP53 7.01E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein intera... J Med Chem. 2009 Nov 26;52(22):7044-53.
2 Reaching for high-hanging fruit in drug discovery at protein-protein interfaces. Nature. 2007 Dec 13;450(7172):1001-9.