Details of the Drug

General Information of Drug (ID: DMB0OZ3)

Drug Name
PF-429242
Synonyms
947303-87-9; PF-429242; (R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide; UNII-49WB3OA7VN; 49WB3OA7VN; PF 429242; PF429242; CHEMBL233611; J-502224; C25H35N3O2; 4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide; (R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benz amide; (-)-PF-429242; SCHEMBL2742702; CTK8B5018; DTXSID00635376; EX-A1409; ANW-47048; ZINC28823615; BDBM50216181; AKOS015998619; RL05965; Benzamide, 4-((diethylamino)methyl)-N-(2-(
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H35N3O2
IUPAC Name
4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
Canonical SMILES
CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)[C@@H]3CCNC3
InChI
InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
InChIKey
XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Cross-matching ID
PubChem CID
23661637
ChEBI ID
CHEMBL233611
CAS Number
947303-87-9
TTD ID
D0P7NY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endopeptidase S1P (MBTPS1) TTNSM2I MBTP1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Hydroxymethylglutaryl-CoA synthase, cytoplasmic (HMGCS1) OTCO26FV HMCS1_HUMAN Gene/Protein Processing [2]
Stearoyl-CoA desaturase (SCD) OTB1073G SCD_HUMAN Gene/Protein Processing [2]
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References

1 Aminopyrrolidineamide inhibitors of site-1 protease. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4411-4.
2 Fatostatin inhibits cancer cell proliferation by affecting mitotic microtubule spindle assembly and cell division. J Biol Chem. 2016 Aug 12;291(33):17001-8.