Details of the Drug

General Information of Drug (ID: DMRM7H0)

Drug Name

SK&F-95601

Synonyms

2-[3-Chloro-4-(4-morpholinyl)pyridin-2-ylmethylsulfinyl]-5-methoxybenzimidazole

Indication

Disease Entry	ICD 11	Status	REF
Peptic ulcer	DA61	Terminated	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

406.9

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H19ClN4O3S
IUPAC Name: 4-[3-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]pyridin-4-yl]morpholine
Canonical SMILES: COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=CC(=C3Cl)N4CCOCC4
InChI: InChI=1S/C18H19ClN4O3S/c1-25-12-2-3-13-14(10-12)22-18(21-13)27(24)11-15-17(19)16(4-5-20-15)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,22)
InChIKey: OGHHMBMLUJWHGH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastric H(+)/K(+) ATPase (Proton pump)	TTLOKXP	ATP4A_HUMAN ; ATP4B_HUMAN	Modulator	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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 800000578)
2	2-[[(4-Amino-2-pyridyl)methyl]sulfinyl]benzimidazole H+/K+-ATPase inhibitors.The relationship between pyridine basicity, stability, and activity.J Med Chem.1989 Aug;32(8):1970-7.