Details of the Drug

General Information of Drug (ID: DMPMW03)

Drug Name
AQ-RA-741
Synonyms
AQ-RA 741; 123548-16-3; AQ-RA-741; 11-[[4-[4-(DIETHYLAMINO)BUTYL]-1-PIPERIDINYL]ACETYL]-5,11-DIHYDRO-6H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE; 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[4-[4-(diethylamino)butyl]-1-piperidinyl]acetyl]-5,11-dihydro-; 11-(2-(4-(4-(Diethylamino)butyl)piperidin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one; 11-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one; BCUGCHZRMKTPMU-UHFFFAOYSA-N; AC1L2WKT; ACMC-20ej93
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 463.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H37N5O2
IUPAC Name
11-[2-[4-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Canonical SMILES
CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
InChIKey
BCUGCHZRMKTPMU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129989
ChEBI ID
CHEMBL43383
CAS Number
123548-16-3
TTD ID
D0VZ3D
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiovascular disease
ICD Disease Classification BA00-BE2Z
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) 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: 8584).
2 Pharmacological profile of selective muscarinic receptor antagonists on guinea-pig ileal smooth muscle. Eur J Pharmacol. 1994 Mar 3;253(3):275-81.