Details of the Drug

General Information of Drug (ID: DMK4XT8)

Drug Name
SR 144190
Synonyms SR-144190; 3-(1-(2-(4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl)ethyl)-4-phenylpiperidin-4-yl)-1-dimethylurea
Indication
Disease Entry ICD 11 Status REF
Acute or chronic pain MG30-MG31 Discontinued in Phase 1 [1]
Anxiety disorder 6B00-6B0Z Discontinued in Phase 1 [1]
Depression 6A70-6A7Z Discontinued in Phase 1 [1]
Urinary incontinence MF50.2 Discontinued in Phase 1 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 576.7
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H38F2N4O3
IUPAC Name
3-[1-[2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea
Canonical SMILES
CN(C)C(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5
InChI
InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)
InChIKey
QNLIUVLFRVYNCV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9810217
TTD ID
D0E9EE
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute or chronic pain
ICD Disease Classification MG30-MG31
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 6.83E-01 -2.22E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800008589)
2 Pharmacologic evaluation of neurokinin-2 receptor antagonists in the guinea pig respiratory tract. Am J Vet Res. 2004 Jul;65(7):984-91.