Details of the Drug

General Information of Drug (ID: DMRI49D)

Drug Name

BRL-36378

Synonyms

N-[4-(2,3-Dihydrobenzofuran-2-yl)-1-(ethoxycarbonyl)butyl]-L-alanyl-L-proline

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): 1

Molecular Weight (mw)

432.5

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H32N2O6
IUPAC Name: (2S)-1-[(2S)-2-[[5-(2,3-dihydro-1-benzofuran-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Canonical SMILES: CCOC(=O)C(CCCC1CC2=CC=CC=C2O1)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O
InChI: InChI=1S/C23H32N2O6/c1-3-30-23(29)18(10-6-9-17-14-16-8-4-5-12-20(16)31-17)24-15(2)21(26)25-13-7-11-19(25)22(27)28/h4-5,8,12,15,17-19,24H,3,6-7,9-11,13-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19-/m0/s1
InChIKey: HTBXOXWJOIKINE-RXQRSOPUSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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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
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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References

1	Antihypertensive and angiotensin converting enzyme inhibitory activities of a novel dihydrobenzofuran analogue. Arzneimittelforschung. 1988 Apr;38(4):531-6.