Details of the Drug

General Information of Drug (ID: DM019Y7)

Drug Name
BIBN-140
Synonyms Bibn 140; 145301-79-7; SCHEMBL8879830; Pentanamide, N-(3-(1-(2-(10,11-dihydro-11-oxo-5H-dibenzo(b,e)(1,4)diazepin-5-yl)-2-oxoethyl)-4-piperidinyl)propyl)-N-ethyl-2,2-dimethyl-
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 532.7
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H44N4O3
IUPAC Name
N-ethyl-2,2-dimethyl-N-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]pentanamide
Canonical SMILES
CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42
InChI
InChI=1S/C32H44N4O3/c1-5-19-32(3,4)31(39)35(6-2)20-11-12-24-17-21-34(22-18-24)23-29(37)36-27-15-9-7-13-25(27)30(38)33-26-14-8-10-16-28(26)36/h7-10,13-16,24H,5-6,11-12,17-23H2,1-4H3,(H,33,38)
InChIKey
LOAZWNRCWBWKAC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10030021
ChEBI ID
CHEMBL4440484
CAS Number
145301-79-7
TTD ID
D02JNY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
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 Therapeutic potential of CNS-active M2 antagonists: novel structures and pharmacology. Life Sci. 1993;52(5-6):497-503.