Details of the Drug

General Information of Drug (ID: DM9UGFQ)

Drug Name

1,10-bis-(Dmt-Tic-amino)decane

Synonyms

CHEMBL373192; 1,10-bis-(Dmt-Tic-amino)decane

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)

873.1

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C52H68N6O6
IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[10-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]decyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCCCCCCCNC(=O)C4CC5=CC=CC=C5CN4C(=O)[C@H](CC6=C(C=C(C=C6C)O)C)N)N)C)O
InChI: InChI=1S/C52H68N6O6/c1-33-23-41(59)24-34(2)43(33)29-45(53)51(63)57-31-39-19-13-11-17-37(39)27-47(57)49(61)55-21-15-9-7-5-6-8-10-16-22-56-50(62)48-28-38-18-12-14-20-40(38)32-58(48)52(64)46(54)30-44-35(3)25-42(60)26-36(44)4/h11-14,17-20,23-26,45-48,59-60H,5-10,15-16,21-22,27-32,53-54H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,47?,48?/m0/s1
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-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	Potent Dmt-Tic pharmacophoric delta- and mu-opioid receptor antagonists. J Med Chem. 2005 Dec 15;48(25):8035-44.