Details of the Drug

General Information of Drug (ID: DMWIA56)

Drug Name
E-4021
Synonyms E-4021; CHEMBL25616; E4021
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 462.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C22H20ClN4NaO4
IUPAC Name
sodium;1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate
Canonical SMILES
C1CN(CCC1C(=O)[O-])C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5.[Na+]
InChI
InChI=1S/C22H21ClN4O4.Na/c23-15-2-3-17-16(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)26-22(25-17)27-7-5-14(6-8-27)21(28)29;/h1-4,9-10,14H,5-8,11-12H2,(H,28,29)(H,24,25,26);/q;+1/p-1
InChIKey
LDYABEHPDDRNAF-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
23665864
ChEBI ID
CHEMBL25616
TTD ID
D00SPK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 5A (PDE5A) TTJ0IQB PDE5A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) 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
Phosphodiesterase 5A (PDE5A) DTT PDE5A 1.60E-01 -0.25 -0.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004019)
2 Potency and mechanism of action of E4021, a type 5 phosphodiesterase isozyme-selective inhibitor, on the photoreceptor phosphodiesterase depend on the state of activation of the enzyme. Mol Pharmacol. 1999 Mar;55(3):508-14.