Details of the Drug

General Information of Drug (ID: DMQMSZR)

Drug Name

8-azabicyclo[3.2.1]octan-3-yloxy-benzamide

Synonyms

CHEMBL1257578; CHEMBL1223815; SCHEMBL15031381; BDBM50325848; BDBM50327244; AZ-MTAB, > ZINC101363709

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)

356.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H24N2O2S
IUPAC Name: 3-[[(1S,5R)-8-[(5-methylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
Canonical SMILES: CC1=CC=C(S1)CN2[C@@H]3CC[C@H]2CC(C3)OC4=CC=CC(=C4)C(=O)N
InChI: InChI=1S/C20H24N2O2S/c1-13-5-8-19(25-13)12-22-15-6-7-16(22)11-18(10-15)24-17-4-2-3-14(9-17)20(21)23/h2-5,8-9,15-16,18H,6-7,10-12H2,1H3,(H2,21,23)/t15-,16+,18?
InChIKey: RLHOWHVHHMGIKE-BYICEURKSA-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]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	SAR development of a series of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as kappa opioid receptor antagonists. Part 2. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5405-10.