Details of the Drug

General Information of Drug (ID: DMLYGPW)

Drug Name

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

Synonyms

CHEMBL194552; BDBM50268798

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): 3

Molecular Weight (mw)

1015.2

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C53H66N12O9
IUPAC Name: (3R,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
Canonical SMILES: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C
InChI: InChI=1S/C53H66N12O9/c1-3-4-15-40(59-31(2)66)48(69)62-43-27-46(67)56-21-10-9-17-39(47(54)68)60-49(70)41(25-35-28-57-38-16-8-7-14-37(35)38)63-52(73)45-18-11-22-65(45)53(74)44(24-32-19-20-33-12-5-6-13-34(33)23-32)64-50(71)42(61-51(43)72)26-36-29-55-30-58-36/h5-8,12-14,16,19-20,23,28-30,39-45,57H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,54,68)(H,55,58)(H,56,67)(H,59,66)(H,60,70)(H,61,72)(H,62,69)(H,63,73)(H,64,71)/t39-,40-,41-,42-,43-,44+,45-/m0/s1
InChIKey: NUEQNUVEEKTGQM-GTBIJRGCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.