Details of the Drug

General Information of Drug (ID: DMEZA0T)

Drug Name
PF-3409409
Synonyms CHEMBL552338; PF-3409409; SCHEMBL5888234; BDBM50297077
Indication
Disease Entry ICD 11 Status REF
Attention deficit hyperactivity disorder 6A05.Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 326.36
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H21F3N2O
IUPAC Name
N-(cyclobutylmethyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
Canonical SMILES
C1CC(C1)CN([C@H]2CCNC2)C(=O)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-6-14(15)16(23)22(11-12-4-3-5-12)13-8-9-21-10-13/h1-2,6-7,12-13,21H,3-5,8-11H2/t13-/m0/s1
InChIKey
SWADTMSKMJUFBO-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
44517677
TTD ID
D0N2KU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M4 (CHRM4) TTQ3JTF ACM4_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Attention deficit hyperactivity disorder
ICD Disease Classification 6A05.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis and evaluation of N-[(3S)-pyrrolidin-3-yl]benzamides as selective noradrenaline reuptake inhibitors: CNS penetration in a more po... Bioorg Med Chem Lett. 2009 Aug 15;19(16):4579-83.