Details of the Drug

General Information of Drug (ID: DMV2DY3)

Drug Name
CARIPORIDE
Synonyms
Cariporide mesylate; UNII-0543W2JFRZ; 159138-81-5; Cariporide mesylate [USAN]; CHEMBL462831; 0543W2JFRZ; Cariporide mesylate (USAN); Cariporide mesilate; N-(4-Isopropyl-3-methanesulfonyl-benzoyl)-guanidine; DSSTox_RID_82284; DSSTox_CID_27344; DSSTox_GSID_47344; SCHEMBL221094; DTXSID3047344; AC1L4343; Tox21_300231; NCGC00254230-01; CAS-159138-81-5; D03406; (4-isopropyl-3-methanesulfonyl-benzoyl) guanidine methanesulfonate; Benzamide, N-(aminoiminomethyl)-4-(1-methylethyl)-3-(methylsulfonyl)-, monomethanesulfonate
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.35
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H17N3O3S
IUPAC Name
N-(diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide
Canonical SMILES
CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)C
InChI
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey
IWXNYAIICFKCTM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
151172
ChEBI ID
CHEMBL436559
CAS Number
159138-80-4
UNII
7E3392891K
DrugBank ID
DB06468
TTD ID
D0N8QQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sodium/hydrogen exchanger 1 (SLC9A1) TTGSEFH SL9A1_HUMAN Inhibitor [2]
Sodium/hydrogen exchanger 3 (SLC9A3) TTFZVPO SL9A3_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Angina pectoris
ICD Disease Classification BA40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Sodium/hydrogen exchanger 3 (SLC9A3) DTT SLC9A3 6.83E-01 -0.03 -0.13
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 800004531)
2 Synthesis and bioactivity of substituted indan-1-ylideneaminoguanidine derivatives. Eur J Med Chem. 2009 Sep;44(9):3771-6.
3 Bicyclic acylguanidine Na+/H+ antiporter inhibitors. J Med Chem. 1998 Sep 10;41(19):3736-47.