Details of the Drug

General Information of Drug (ID: DMNY8H7)

Drug Name

AF-DX-384

Synonyms

MZDYABXXPZNUCT-UHFFFAOYSA-N; AF-DX 384; AFDX384; 118290-27-0; CHEMBL279453; N-(2-(2-((Dipropylamino)methyl)piperidin-1-yl)ethyl)-6-oxo-5H-benzo[e]pyrido[3,2-b][1,4]diazepine-11(6H)-carboxamide; N-[2-[2-[(Dipropylamino)methyl]-1-piperidinyl]ethyl]-5,6-dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide; AFDX-384; N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide; [3H]AF-DX 384; [3H]AF DX-384; AC1L3ONW; GTPL368; 118290-26-9; SCHEMBL9824222; AF-DX-384

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

478.6

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H38N6O2
IUPAC Name: N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
Canonical SMILES: CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
InChI: InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 119357
ChEBI ID: CHEBI:110176
TTD ID: D0HP1O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Antagonist	[2]
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Modulator	[3]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	4.61E-07	-0.59	-0.73

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 368).
2	Binding of [3H]AF-DX 384 to cloned and native muscarinic receptors. J Pharmacol Exp Ther. 1991 Nov;259(2):601-7.
3	M2/M4 muscarinic receptor binding in the anterior cingulate cortex in schizophrenia and mood disorders. Brain Res Bull. 2005 May 15;65(5):397-403.