Details of the Drug

General Information of Drug (ID: DMZ8SV3)

Drug Name
AEKKDEGPYRMEHFRWGSPPKD
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2660.9
Logarithm of the Partition Coefficient (xlogp) -16.8
Rotatable Bond Count (rotbonds) 87
Hydrogen Bond Donor Count (hbonddonor) 38
Hydrogen Bond Acceptor Count (hbondacc) 43
Chemical Identifiers
Formula
C118H174N34O35S
IUPAC Name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)N[C@@H](CO)C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C118H174N34O35S/c1-63(122)97(167)135-77(36-39-93(159)160)105(175)137-71(23-8-11-42-119)100(170)136-72(24-9-12-43-120)102(172)147-84(55-95(163)164)111(181)140-76(35-38-92(157)158)98(168)132-60-91(156)150-47-16-28-87(150)112(182)148-81(52-65-31-33-68(154)34-32-65)109(179)138-74(26-14-45-128-117(123)124)101(171)142-79(41-50-188-2)107(177)141-78(37-40-94(161)162)106(176)146-83(54-67-58-127-62-133-67)110(180)144-80(51-64-19-4-3-5-20-64)108(178)139-75(27-15-46-129-118(125)126)103(173)145-82(53-66-57-130-70-22-7-6-21-69(66)70)99(169)131-59-90(155)134-86(61-153)114(184)152-49-18-30-89(152)115(185)151-48-17-29-88(151)113(183)143-73(25-10-13-44-121)104(174)149-85(116(186)187)56-96(165)166/h3-7,19-22,31-34,57-58,62-63,71-89,130,153-154H,8-18,23-30,35-56,59-61,119-122H2,1-2H3,(H,127,133)(H,131,169)(H,132,168)(H,134,155)(H,135,167)(H,136,170)(H,137,175)(H,138,179)(H,139,178)(H,140,181)(H,141,177)(H,142,171)(H,143,183)(H,144,180)(H,145,173)(H,146,176)(H,147,172)(H,148,182)(H,149,174)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,186,187)(H4,123,124,128)(H4,125,126,129)/t63-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
InChIKey
XLLJFSCSXTYVTN-UPWOUFKKSA-N
Cross-matching ID
PubChem CID
16135998
CAS Number
9034-42-8
TTD ID
D0AU4C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor (MCR) TTEOSZT NOUNIPROTAC Inhibitor [1]
Melanocortin receptor 1 (MC1R) TT0MV2T MSHR_HUMAN Inhibitor [1]
Melanocortin receptor 3 (MC3R) TTNI91K MC3R_HUMAN Inhibitor [1]
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_HUMAN Inhibitor [1]
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
Melanocortin receptor 4 (MC4R) DTT MC4R 5.64E-01 -0.04 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a beta-MSH-derived MC-4R selective agonist. J Med Chem. 2005 May 5;48(9):3095-8.