Details of the Drug

General Information of Drug (ID: DMMXA5K)

Drug Name

D-PhGly-Cys-Tyr-D-Trp-Lys-Thr-Pen-Thr-NH2

Synonyms

CHEMBL384284; D-PhGly-Cys-Tyr-D-Trp-Lys-Thr-Pen-Thr-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): 4

Molecular Weight (mw)

1062.3

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C50H67N11O11S2
IUPAC Name: (4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-2-phenylacetyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: C[C@H]([C@@H]1C(=O)N[C@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](C5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
InChI: InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-37(58-47(70)38(52)29-12-6-5-7-13-29)46(69)56-35(22-28-17-19-31(64)20-18-28)44(67)57-36(23-30-24-54-33-15-9-8-14-32(30)33)45(68)55-34(16-10-11-21-51)43(66)60-40(27(2)63)48(71)61-41/h5-9,12-15,17-20,24,26-27,34-41,54,62-64H,10-11,16,21-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,72)(H,60,66)(H,61,71)/t26-,27-,34+,35+,36-,37+,38-,39+,40-,41+/m1/s1
InChIKey: MAYLVNQSAJCEEF-XGMLMNQMSA-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	Design and synthesis of conformationally constrained somatostatin analogues with high potency and specificity for mu opioid receptors. J Med Chem. 1986 Nov;29(11):2370-5.