Details of the Drug

General Information of Drug (ID: DMOVI7Y)

Drug Name

Ac-Nle-c[Asp-His-DNal(2')-Pro-Trp-Lys]-NH2

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1074.2

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C54H71N15O9
IUPAC Name: (3S,6R,9S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
Canonical SMILES: CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C
InChI: InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41+,42-,43-,44?,45+/m0/s1
InChIKey: GGYWLZFXFKFWKL-ZCMLEEDBSA-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	Substitution of arginine with proline and proline derivatives in melanocyte-stimulating hormones leads to selectivity for human melanocortin 4 rece... J Med Chem. 2009 Jun 25;52(12):3627-35.