Preferred name
ALACEPRIL
Synonyms
Cetapril ()
DU-1219 ()
NSC-338157 ()
P&D ID
PD072286
CAS
74258-86-9
219554-02-6
Tags
available
drug
Approved by
FDA
First approval
1981
Drug indication
Cardiovascular disease
Drug Status
approved
investigational
Max Phase
2.0
Structure
SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI
InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
InChIkey
FHHHOYXPRDYHEZ-COXVUDFISA-N
MOL
ALACEPRIL
RDKit 2D
28 29 0 0 0 0 0 0 0 0999 V2000
-9.3637 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3600 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8235 -2.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8928 -0.6385 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 -0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -3.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 6
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 1
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
18 26 1 0
26 27 2 0
26 28 1 0
14 10 1 0
25 20 1 0
M END
> <ID>
PD072286
> <Name>
ALACEPRIL
1
4.68
OPRK1 Kappa-type opioid receptor
3
1
3
G alpha (i) signalling events
OPRK1
MECP2 regulates neuronal receptors and channels
OPRK1
Peptide ligand-binding receptors
OPRK1
2
2023
A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.
Sutherland JJ, Yonchev D et al. Nat Commun
Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity (dataset)
10
ChEMBL Drugs
Drug Repurposing Hub
DrugCentral
DrugCentral Approved Drugs
DrugMAP
DrugMAP Approved Drugs
Mcule NIBR MoA Box Subset
MedChem Express Bioactive Compound Library
Novartis Chemogenetic Library (NIBR MoA Box)
ReFrame library
4
Mcule NIBR MoA Box Subset
MedChem Express Bioactive Compound Library
25
ChEMBL CHEMBL2103775
ZINC ZINC000003775143
ACToR 74258-86-9
ChEBI 31182
ChemicalBook CB9198959
ChemSpider 64993
CompTox DTXSID3048576
DrugCentral 101
FDA SRS X39TL7JDPF
GSRS 21d54bd2-8707-4...
IBM NIH 156E728310A650F...
Nikkaji J22.086H
PubChem DOTF 12012862
PubChem TPS 15451107
Reactome 64993
(calculated by RDKit )
Molecular Weight
406.16
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
8
Ring Count
2
Aromatic Ring Count
1
cLogP
1.71
TPSA
103.78
Fraction CSP3
0.5
Chiral centers
3.0
Largest ring
6.0
QED
0.68
0
No structural alerts detected
(extracted from source data)
Member status
member
MOA
Angiotensin-I Converting Enzyme (ACE) Inhibitors
angiotensin converting enzyme inhibitor
Indication
hypertension
Target
ACE
Angiotensin-converting Enzyme (ACE)
Pathway
Metabolic Enzyme/Protease
