Details of the Drug

General Information of Drug (ID: DMZTPCX)

Drug Name

BIBN-99

Synonyms

Bibn-99; Bibn 99; 145301-48-0; AC1L31GK; SCHEMBL194898; DTXSID00162975; N-(3-(1-(2-(8-Chloro-5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-N-ethyl-2,2-dimethylpentanamide; L008252; N-[3-[1-[2-(8-chloro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]piperidin-4-yl]propyl]-N-ethyl-2,2-dimethylpentanamide; Pentanamide, N-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-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): 1

Molecular Weight (mw)

568.1

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H42ClN5O3
IUPAC Name: N-[3-[1-[2-(8-chloro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]piperidin-4-yl]propyl]-N-ethyl-2,2-dimethylpentanamide
Canonical SMILES: CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4
InChI: InChI=1S/C31H42ClN5O3/c1-5-15-31(3,4)30(40)36(6-2)17-8-9-22-13-18-35(19-14-22)21-27(38)37-26-12-11-23(32)20-24(26)29(39)34-25-10-7-16-33-28(25)37/h7,10-12,16,20,22H,5-6,8-9,13-15,17-19,21H2,1-4H3,(H,34,39)
InChIKey: LUPAFPUKESJDMZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132712
CAS Number: 145301-48-0
TTD ID: D0R1VL

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)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002066)
2	Characterization of BIBN 99: a lipophilic and selective muscarinic M2 receptor antagonist. Eur J Pharmacol. 1993 Sep 21;242(1):23-30.