Details of the Drug

General Information of Drug (ID: DM047DQ)

Drug Name

BCEAB

Synonyms

CHEBI:6426; Ac-Leu-Leu-Arg-H; Ac-Leu-Leu-Argininal; Acetyl-L-leucyl-L-leucylargininal; N-Acetyl-L-leucyl-L-leucyl-L-argininal; 55123-66-5; UNII-J97339NR3V; J97339NR3V; 103476-89-7; Acetyl-Leu-Leu-Arg-al; Leupeptin hemisulfate; L-Leucinamide, N-acetyl-L-leucyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-; N-acetyl-L-leucyl-N-[(1S)-4-{[amino(imino)methyl]amino}-1-formylbutyl]-L-leucinamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

578.7

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C35H34N2O6
IUPAC Name: 4-[(2S,3S)-1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
Canonical SMILES: CCOC1=CC=CC=C1C[C@H]2[C@@H](N(C2=O)C(=O)NC(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C)OC5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C35H34N2O6/c1-4-42-30-8-6-5-7-27(30)21-29-32(38)37(33(29)43-28-19-17-26(18-20-28)34(39)40)35(41)36-31(24-13-9-22(2)10-14-24)25-15-11-23(3)12-16-25/h5-20,29,31,33H,4,21H2,1-3H3,(H,36,41)(H,39,40)/t29-,33+/m1/s1
InChIKey: IGIOAZWNIRIBNB-CPBHLAHYSA-N

Cross-matching ID

PubChem CID: 101210881
TTD ID: D0J3SW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Chymase (CYM)	TT8VUE0	CMA1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

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
Chymase (CYM)	DTT	CMA1	3.36E-05	-0.62	-3.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Development of a chymase inhibitor: pharmacological characterization of a chymase inhibitor in inflamed tissue remodeling and fibrosis. Jpn J Pharmacol. 2002 Nov;90(3):206-9.