Details of the Drug

General Information of Drug (ID: DMVA2D0)

Drug Name

L-740093

Synonyms

L-740093; CHEMBL420783; L 740093; L-740,093; CHEMBL545122; 1-[(3R)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea; PDSP1_000900; L740093; GTPL881; 154967-59-6; SCHEMBL7627122; L 740,093; AC1L31Y3; PDSP2_000886; BDBM50059319; BDBM50040667; N-(5-(3-Azabicyclo(3.2.2)nonan-3-yl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)urea; L-741545

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

445.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C26H31N5O2
IUPAC Name: 1-[(3R)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)N4CC5CCC(C4)CC5)C
InChI: InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
InChIKey: QYERABWMFRRINX-XWEVFREBSA-N

Cross-matching ID

PubChem CID: 132980
CAS Number: 154967-59-6
TTD ID: D03ZWL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

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: 881).
2	C5-piperazinyl-1,4-benzodiazepines, water-soluble, orally bioa vailable CCKB/gastrin receptor antagonists, Bioorg. Med. Chem. Lett. 5(24):3023-3026 (1995).