Details of the Drug

General Information of Drug (ID: DMAU2H6)

Drug Name

H-Dmt-Tic-NH-(D)-CH[(CH2)4-NH-Z]-Bid

Synonyms

H-Dmt-Tic-NH-(D)-CH[(CH2)4-NH-Z]-Bid; CHEMBL212172

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)

702.8

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C41H46N6O5
IUPAC Name: benzyl N-[(5R)-5-[[2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(1H-benzimidazol-2-yl)pentyl]carbamate
Canonical SMILES: CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)N[C@H](CCCCNC(=O)OCC4=CC=CC=C4)C5=NC6=CC=CC=C6N5)N)C)O
InChI: InChI=1S/C41H46N6O5/c1-26-20-31(48)21-27(2)32(26)23-33(42)40(50)47-24-30-15-7-6-14-29(30)22-37(47)39(49)46-36(38-44-34-16-8-9-17-35(34)45-38)18-10-11-19-43-41(51)52-25-28-12-4-3-5-13-28/h3-9,12-17,20-21,33,36-37,48H,10-11,18-19,22-25,42H2,1-2H3,(H,43,51)(H,44,45)(H,46,49)/t33?,36-,37?/m1/s1
InChIKey: ZHRKDWCBKIOLKI-QNUATKLTSA-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	Effect of lysine at C-terminus of the Dmt-Tic opioid pharmacophore. J Med Chem. 2006 Sep 7;49(18):5610-7.