Details of the Drug

General Information of Drug (ID: DMX7IVO)

Drug Name

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

Synonyms

CHEMBL204263; BDBM50184365

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)

937.1

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C47H64N14O7
IUPAC Name: (2S,5R,8R,11S,14S,17S)-2-butyl-5,11-bis[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)CCCN=C(N)N
InChI: InChI=1S/C47H64N14O7/c1-2-3-13-34-41(64)58-35(15-8-21-53-46(49)50)42(65)60-37(24-27-17-18-28-10-4-5-11-29(28)23-27)44(67)59-36(16-9-22-54-47(51)52)43(66)61-38(25-30-26-55-32-14-7-6-12-31(30)32)45(68)57-33(40(48)63)19-20-39(62)56-34/h4-7,10-12,14,17-18,23,26,33-38,55H,2-3,8-9,13,15-16,19-22,24-25H2,1H3,(H2,48,63)(H,56,62)(H,57,68)(H,58,64)(H,59,67)(H,60,65)(H,61,66)(H4,49,50,53)(H4,51,52,54)/t33-,34-,35+,36-,37+,38-/m0/s1
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-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.