Details of the Drug

General Information of Drug (ID: DMRY95I)

Drug Name

C[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-Ile-Pro]

Synonyms

CHEMBL267492; c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-Ile-Pro]

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)

1353.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C68H88N16O14
IUPAC Name: 2-[3-[(3R,6R,9R,12S,15R,18S,21S,24S,27S,30R)-3-[(2R)-butan-2-yl]-6,21,27-tris[(1R)-1-hydroxyethyl]-24-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]propyl]guanidine
Canonical SMILES: CC[C@@H](C)[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](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)[C@@H](C)O)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC6=CC=CC=C65)CC7=CN=CN7)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O
InChI: InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Mapping the binding site of melanocortin 4 receptor agonists: a hydrophobic pocket formed by I3.28(125), I3.32(129), and I7.42(291) is critical for... J Med Chem. 2006 Feb 9;49(3):911-22.