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]
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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
CAS Number: 159138-80-4
DrugBank ID: DB06468
TTD ID: D0N8QQ

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Sodium/hydrogen exchanger 1 (SLC9A1)	OT6HNHFV	SL9A1_HUMAN	Gene/Protein Processing	[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

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)

MEA Detail

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.
4	Zoniporide: a potent and highly selective inhibitor of human Na(+)/H(+) exchanger-1. Eur J Pharmacol. 2002 Sep 6;451(1):37-41. doi: 10.1016/s0014-2999(02)02193-3.