Details of the Drug

General Information of Drug (ID: DM1IXOG)

Drug Name

Boc-D-Glu-Tyr(SO3H)-Nle-D-Nle-Trp-Nle-Asp-Phe-NH2

Synonyms

CHEMBL216831; Boc-D-Glu-Tyr(SO3H)-Nle-D-Nle-Trp-Nle-Asp-Phe-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): 5

Molecular Weight (mw)

1277.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

40

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C61H84N10O18S
IUPAC Name: (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C61H84N10O18S/c1-7-10-21-42(65-57(81)47(32-37-25-27-39(28-26-37)89-90(85,86)87)68-56(80)45(29-30-50(72)73)71-60(84)88-61(4,5)6)53(77)64-43(22-11-8-2)54(78)69-48(33-38-35-63-41-24-17-16-20-40(38)41)58(82)66-44(23-12-9-3)55(79)70-49(34-51(74)75)59(83)67-46(52(62)76)31-36-18-14-13-15-19-36/h13-20,24-28,35,42-49,63H,7-12,21-23,29-34H2,1-6H3,(H2,62,76)(H,64,77)(H,65,81)(H,66,82)(H,67,83)(H,68,80)(H,69,78)(H,70,79)(H,71,84)(H,72,73)(H,74,75)(H,85,86,87)/t42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
InChIKey: JFEDUJOXWDESON-LMZFJFGWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Synthesis and binding affinities of cyclic and related linear analogues of CCK8 selective for central receptors. J Med Chem. 1989 Jun;32(6):1184-90.