Details of the Drug

General Information of Drug (ID: DMLSYD9)

Drug Name

MCL-435

Synonyms

MCL-435; CHEMBL242046

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)

368.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H32N2O2
IUPAC Name: [17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-methylcarbamate
Canonical SMILES: CNC(=O)OC1=CC2=C(CC3C4C2(CCCC4)CCN3CC5CCC5)C=C1
InChI: InChI=1S/C23H32N2O2/c1-24-22(26)27-18-9-8-17-13-21-19-7-2-3-10-23(19,20(17)14-18)11-12-25(21)15-16-5-4-6-16/h8-9,14,16,19,21H,2-7,10-13,15H2,1H3,(H,24,26)
InChIKey: NHTWPKUCTUYFEM-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.