Details of the Drug

General Information of Drug (ID: DMBN4V6)

Drug Name
PLSQETFSDLWKLLPEN-NH2
Synonyms CHEMBL267823
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2016.3
Logarithm of the Partition Coefficient (xlogp) -8
Rotatable Bond Count (rotbonds) 64
Hydrogen Bond Donor Count (hbonddonor) 27
Hydrogen Bond Acceptor Count (hbondacc) 30
Chemical Identifiers
Formula
C93H142N22O28
IUPAC Name
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
C[C@@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCCN5)O
InChI
InChI=1S/C93H142N22O28/c1-46(2)35-61(83(133)108-65(40-52-43-99-54-22-14-13-21-53(52)54)87(137)100-56(23-15-16-32-94)79(129)106-62(36-47(3)4)84(134)111-67(38-49(7)8)93(143)115-34-18-25-70(115)91(141)103-58(27-30-73(121)122)81(131)104-60(77(97)127)41-72(96)120)107-88(138)66(42-75(125)126)109-90(140)69(45-117)113-86(136)64(39-51-19-11-10-12-20-51)110-92(142)76(50(9)118)114-82(132)59(28-31-74(123)124)101-80(130)57(26-29-71(95)119)102-89(139)68(44-116)112-85(135)63(37-48(5)6)105-78(128)55-24-17-33-98-55/h10-14,19-22,43,46-50,55-70,76,98-99,116-118H,15-18,23-42,44-45,94H2,1-9H3,(H2,95,119)(H2,96,120)(H2,97,127)(H,100,137)(H,101,130)(H,102,139)(H,103,141)(H,104,131)(H,105,128)(H,106,129)(H,107,138)(H,108,133)(H,109,140)(H,110,142)(H,111,134)(H,112,135)(H,113,136)(H,114,132)(H,121,122)(H,123,124)(H,125,126)/t50-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-/m0/s1
InChIKey
JGQYEMDYGMNCJX-RDLTZJDDSA-N
Cross-matching ID
PubChem CID
44412124
TTD ID
D08YAF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mdm2 messenger RNA (MDM2 mRNA) TT9TE0O MDM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based design of spiro-oxindoles as potent, specific small-molecule inhibitors of the MDM2-p53 interaction. J Med Chem. 2006 Jun 15;49(12):3432-5.