Details of the Drug

General Information of Drug (ID: DMISHCW)

Drug Name

MCL-431

Synonyms

MCL-431; CHEMBL241823

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)

328.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H28N2O2
IUPAC Name: (17-methyl-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)CCN3C)C=C1
InChI: InChI=1S/C20H28N2O2/c1-3-21-19(23)24-15-8-7-14-12-18-16-6-4-5-9-20(16,17(14)13-15)10-11-22(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3,(H,21,23)
InChIKey: ZNJDUQHDGFWNKK-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.