Details of the Drug

General Information of Drug (ID: DM0JXFL)

Drug Name

Temocapril hydrochloride

Synonyms

Acecol (TN)

Indication

Disease Entry	ICD 11	Status	REF
Cardiovascular disease	BA00-BE2Z	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

513.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

8

ADMET Property

BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Elimination: 1.5% of drug is excreted from urine in the unchanged form [2]

Chemical Identifiers

Formula: C23H29ClN2O5S2
IUPAC Name: 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride
Canonical SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
InChI: InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
InChIKey: XDDQNOKKZKHBIX-ASBZXGSUSA-N

Cross-matching ID

PubChem CID: 443873
ChEBI ID: CHEBI:32190
CAS Number: 110221-44-8
TTD ID: D02DSZ

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	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Liver carboxylesterase 1 (CES1)	OT9L0LR8	EST1_HUMAN	Biotransformations	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Cardiovascular disease

ICD Disease Classification

BA00-BE2Z

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	BDDCS applied to over 900 drugs
3	Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
4	Identification of esterases expressed in Caco-2 cells and effects of their hydrolyzing activity in predicting human intestinal absorption. Drug Metab Dispos. 2005 Aug;33(8):1185-90. doi: 10.1124/dmd.105.004226. Epub 2005 May 20.