Details of the Drug

General Information of Drug (ID: DM73ZMG)

Drug Name

C[Nle-Nle-D-Nal(2')-Arg-Trp-Glu]-NH2

Synonyms

CHEMBL204864; BDBM50184360

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

894.1

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C47H63N11O7
IUPAC Name: (2S,5S,8R,11S,14S,17S)-2,5-dibutyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
Canonical SMILES: CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N1)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC5=CC=CC=C5C=C4)CCCC
InChI: InChI=1S/C47H63N11O7/c1-3-5-15-35-42(61)55-36(16-6-4-2)43(62)57-38(25-28-19-20-29-12-7-8-13-30(29)24-28)45(64)56-37(18-11-23-51-47(49)50)44(63)58-39(26-31-27-52-33-17-10-9-14-32(31)33)46(65)54-34(41(48)60)21-22-40(59)53-35/h7-10,12-14,17,19-20,24,27,34-39,52H,3-6,11,15-16,18,21-23,25-26H2,1-2H3,(H2,48,60)(H,53,59)(H,54,65)(H,55,61)(H,56,64)(H,57,62)(H,58,63)(H4,49,50,51)/t34-,35-,36-,37-,38+,39-/m0/s1
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Development of cyclic gamma-MSH analogues with selective hMC3R agonist and hMC3R/hMC5R antagonist activities. J Med Chem. 2006 Mar 23;49(6):1946-52.