Details of the Drug

General Information of Drug (ID: DM326GJ)

Drug Name

H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-Dap(6DMN)-NH2

Synonyms

CHEMBL411335; H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-Dap(6DMN)-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): 4

Molecular Weight (mw)

994.1

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

23

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C55H63N9O9
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[6-[[1-amino-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Canonical SMILES: CN(C)C1=CC2=CC3=C(C=C2C=C1)C(=O)N(C3=O)CC(C(=O)N)NC(=O)CCCCCNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CC=C(C=C7)O)N
InChI: InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1
InChIKey: FATMKOSWYXDNJL-FCTRPSMQSA-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
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

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References

1	6-N,N-dimethylamino-2,3-naphthalimide: a new environment-sensitive fluorescent probe in delta- and mu-selective opioid peptides. J Med Chem. 2006 Jun 15;49(12):3653-8.