Details of the Drug

General Information of Drug (ID: DMPOFAR)

Drug Name

MCL-432

Synonyms

MCL-432; CHEMBL242047

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): 0

Molecular Weight (mw)

382.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H34N2O2
IUPAC Name: [17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-ethylcarbamate
Canonical SMILES: CCNC(=O)OC1=CC2=C(CC3C4C2(CCCC4)CCN3CC5CCC5)C=C1
InChI: InChI=1S/C24H34N2O2/c1-2-25-23(27)28-19-10-9-18-14-22-20-8-3-4-11-24(20,21(18)15-19)12-13-26(22)16-17-6-5-7-17/h9-10,15,17,20,22H,2-8,11-14,16H2,1H3,(H,25,27)
InChIKey: CDJRHRPFKCSONV-UHFFFAOYSA-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	High-affinity carbamate analogues of morphinan at opioid receptors. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1508-11.