Details of the Drug

General Information of Drug (ID: DM8QTSU)

Drug Name

N-alpha-amidino-Tyr(Me)-Pro-Trp-p-Cl-Phe-NH2

Synonyms

CHEMBL243189; BDBM50201412; N alpha-amidino-Tyr(Me)-Pro-Trp-p-Cl-Phe-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)

701.2

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C36H41ClN8O5
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Canonical SMILES: COC1=CC=C(C=C1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=C(C=C5)Cl)C(=O)N)N=C(N)N
InChI: InChI=1S/C36H41ClN8O5/c1-50-25-14-10-22(11-15-25)18-30(44-36(39)40)35(49)45-16-4-7-31(45)34(48)43-29(19-23-20-41-27-6-3-2-5-26(23)27)33(47)42-28(32(38)46)17-21-8-12-24(37)13-9-21/h2-3,5-6,8-15,20,28-31,41H,4,7,16-19H2,1H3,(H2,38,46)(H,42,47)(H,43,48)(H4,39,40,44)/t28-,29-,30-,31-/m0/s1
InChIKey: IEBSBPORJZXBGY-ORYMTKCHSA-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	Endomorphin-1 analogs with enhanced metabolic stability and systemic analgesic activity: design, synthesis, and pharmacological characterization. Bioorg Med Chem. 2007 Feb 15;15(4):1694-702.