Details of the Drug

General Information of Drug (ID: DMFE3J4)

Drug Name

H-Aba-ser-Gly-Phe-Leu-Thr-OH

Synonyms

CHEMBL246479; H-Aba-ser-Gly-Phe-Leu-Thr-OH

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)

742.8

Logarithm of the Partition Coefficient (xlogp)

-1.7

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C34H46N8O9S
IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(2-amino-1,3-benzothiazol-6-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC3=C(C=C2)N=C(S3)N)N)O
InChI: InChI=1S/C34H46N8O9S/c1-17(2)11-23(32(49)42-28(18(3)44)33(50)51)39-31(48)24(13-19-7-5-4-6-8-19)38-27(45)15-37-30(47)25(16-43)40-29(46)21(35)12-20-9-10-22-26(14-20)52-34(36)41-22/h4-10,14,17-18,21,23-25,28,43-44H,11-13,15-16,35H2,1-3H3,(H2,36,41)(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,42,49)(H,50,51)/t18-,21+,23+,24+,25+,28+/m1/s1
InChIKey: XSYMBKQKMSKFJU-LEKCGIOJSA-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	Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.