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]
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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
CAS Number: 947303-87-9
TTD ID: D0P7NY

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR)	OTRT3F3U	HMDH_HUMAN	Gene/Protein Processing	[2]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[3]
Fatty acid synthase (FASN)	OTFII9KG	FAS_HUMAN	Gene/Protein Processing	[2]
Hydroxymethylglutaryl-CoA synthase, cytoplasmic (HMGCS1)	OTCO26FV	HMCS1_HUMAN	Gene/Protein Processing	[2]
Stearoyl-CoA desaturase (SCD)	OTB1073G	SCD_HUMAN	Gene/Protein Processing	[2]
Sterol regulatory element-binding protein 1 (SREBF1)	OTWBRPAI	SRBP1_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.
3	Sterol regulatory element-binding protein 1 inhibitors decrease pancreatic cancer cell viability and proliferation. Biochem Biophys Res Commun. 2017 Jun 17;488(1):136-140.