Details of the Drug

General Information of Drug (ID: DMQ1BDZ)

Drug Name

MCL-139

Synonyms

MCL-139; CHEMBL203251

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)

705

Logarithm of the Partition Coefficient (xlogp)

10.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C46H60N2O4
IUPAC Name: bis[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] butanedioate
Canonical SMILES: C1CC[C@@]23CCN([C@@H](C2C1)CC4=C3C=C(C=C4)OC(=O)CCC(=O)OC5=CC6=C(C[C@@H]7C8[C@@]6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
InChI: InChI=1S/C46H60N2O4/c49-43(51-35-15-13-33-25-41-37-11-1-3-19-45(37,39(33)27-35)21-23-47(41)29-31-7-5-8-31)17-18-44(50)52-36-16-14-34-26-42-38-12-2-4-20-46(38,40(34)28-36)22-24-48(42)30-32-9-6-10-32/h13-16,27-28,31-32,37-38,41-42H,1-12,17-26,29-30H2/t37?,38?,41-,42-,45-,46-/m1/s1
InChIKey: XZOSATCOBKLHCF-JNDXSTKLSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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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	Synthesis and preliminary in vitro investigation of bivalent ligands containing homo- and heterodimeric pharmacophores at mu, delta, and kappa opio... J Med Chem. 2006 Jan 12;49(1):256-62.