Details of the Drug

General Information of Drug (ID: DMRXHAC)

Drug Name

Otenzepad

Synonyms

Otenzepad; AF-DX 116; 102394-31-0; AF-DX-116; 11-(2-(2-((Diethylamino)methyl)piperidin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one; UNII-WW6A9TFL2C; UNII-SX2WTG9R3Z; WW6A9TFL2C; SX2WTG9R3Z; 11-[[2-[(DIETHYLAMINO)METHYL]-1-PIPERIDINYL]ACETYL]-5,11-DIHYDRO-6H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE; BRN 4212983; CHEMBL17045; NSC664529; 100158-38-1; NCGC00025002-02; DSSTox_RID_81048; DSSTox_CID_25674; DSSTox_GSID_45674; 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)

Indication

Disease Entry	ICD 11	Status	REF
Heart failure	BD10-BD13	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

421.5

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H31N5O2
IUPAC Name: 11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Canonical SMILES: CCN(CC)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
InChI: InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 107867
ChEBI ID: CHEBI:111174
CAS Number: 102394-31-0
TTD ID: D0A2OW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Heart failure

ICD Disease Classification

BD10-BD13

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	4.61E-07	-0.59	-0.73

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 309).
2	Beneficial effect of muscarinic-2 antagonist on dilated cardiomyopathy induced by autoimmune mechanism against muscarinic-2 receptor. J Cardiovasc Pharmacol. 2001 Oct;38 Suppl 1:S43-9.