Details of the Drug

General Information of Drug (ID: DMXW1Y3)

Drug Name
SKF-96067
Synonyms
115607-61-9; Skf-96067; F-96067; SKF96067; 3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline; CHEMBL327717; SK-96067; 1-Butanone,1-[8-methoxy-4-[(2-methylphenyl)amino]-3-quinolinyl]-; 1-Butanone, 1-[8-methoxy-4-[(2-methylphenyl)amino]-3-quinolinyl]-; 1-Butanone, 1-(8-methoxy-4-((2-methylphenyl)amino)-3-quinolinyl)-; MAVJDLHBPIXVJL-UHFFFAOYSA-N; AC1MIWAF; ACMC-1BTM4; SCHEMBL451221; ZINC3665; CTK4A9399; DTXSID40151146; BDBM50001254; HY-U00042; 1-[8-METHOXY-4-[(2-METHYLPHENYL)AMINO]-3-QUINOLINYL]-1-BUTANONE
Indication
Disease Entry ICD 11 Status REF
Peptic ulcer DA61 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 334.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H22N2O2
IUPAC Name
1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
Canonical SMILES
CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OC
InChI
InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKey
MAVJDLHBPIXVJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3081087
ChEBI ID
CHEMBL327717
CAS Number
115607-61-9
TTD ID
D02THB
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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]
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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 800001218)
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.