Details of the Drug

General Information of Drug (ID: DMZWMV0)

Drug Name

C[Nle-Pro-D-Phe-Arg-Trp-Glu]-NH2

Synonyms

CHEMBL381739; c[Nle-Pro-D-Phe-Arg-Trp-Glu]-NH2

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)

828

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C42H57N11O7
IUPAC Name: (3S,8S,11S,14S,17R,20R)-17-benzyl-3-butyl-14-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-2,5,10,13,16,19-hexaoxo-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-8-carboxamide
Canonical SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=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)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC=C5
InChI: InChI=1S/C42H57N11O7/c1-2-3-14-31-41(60)53-21-10-17-34(53)40(59)52-32(22-25-11-5-4-6-12-25)38(57)50-30(16-9-20-46-42(44)45)37(56)51-33(23-26-24-47-28-15-8-7-13-27(26)28)39(58)49-29(36(43)55)18-19-35(54)48-31/h4-8,11-13,15,24,29-34,47H,2-3,9-10,14,16-23H2,1H3,(H2,43,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)(H,52,59)(H4,44,45,46)/t29-,30-,31-,32+,33-,34+/m0/s1
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-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 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.