Details of the Drug

General Information of Drug (ID: DMNKT8J)

Drug Name

C[CO-o-C6H4-CO-Pro-D-Phe-Arg-Trp-Lys]-NH2

Synonyms

CHEMBL253574; c[CO-o-C6H4-CO-Pro-D-Phe-Arg-Trp-Lys]-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): 2

Molecular Weight (mw)

862

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C45H55N11O7
IUPAC Name: (7S,10R,13S,16S,19S)-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
Canonical SMILES: C1CCNC(=O)C2=CC=CC=C2C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)CC4=CNC5=CC=CC=C54)CCCN=C(N)N)CC6=CC=CC=C6
InChI: InChI=1S/C45H55N11O7/c46-38(57)33-18-8-9-21-49-39(58)30-15-4-5-16-31(30)44(63)56-23-11-20-37(56)43(62)55-35(24-27-12-2-1-3-13-27)41(60)53-34(19-10-22-50-45(47)48)40(59)54-36(42(61)52-33)25-28-26-51-32-17-7-6-14-29(28)32/h1-7,12-17,26,33-37,51H,8-11,18-25H2,(H2,46,57)(H,49,58)(H,52,61)(H,53,60)(H,54,59)(H,55,62)(H4,47,48,50)/t33-,34-,35+,36-,37-/m0/s1
InChIKey: CLUDKTYPSAGGGT-GJOOVXBSSA-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	Structure-activity relationships of cyclic lactam analogues of alpha-melanocyte-stimulating hormone (alpha-MSH) targeting the human melanocortin-3 ... J Med Chem. 2008 Jan 24;51(2):187-95.