Details of the Drug

General Information of Drug (ID: DMDTRJB)

Drug Name
UK-224671
Synonyms UK-369202; UK-416960
Indication
Disease Entry ICD 11 Status REF
Urinary incontinence MF50.2 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 544.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H35Cl2N5O3S
IUPAC Name
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
Canonical SMILES
C1CC1CN2C[C@@](CCC2=O)(CCN3CC(C3)N4CCN(CC4)S(=O)(=O)N)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C24H35Cl2N5O3S/c25-21-4-3-19(13-22(21)26)24(6-5-23(32)30(17-24)14-18-1-2-18)7-8-28-15-20(16-28)29-9-11-31(12-10-29)35(27,33)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,27,33,34)/t24-/m1/s1
InChIKey
OQXJUJDDCWHRLA-XMMPIXPASA-N
Cross-matching ID
PubChem CID
9915372
TTD ID
D08WVA

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 Urinary incontinence
ICD Disease Classification MF50.2
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 800010850)
2 Pharmacokinetics and metabolism of a sulphamide NK2 antagonist in rat, dog and human. Xenobiotica. 2000 Jun;30(6):627-42.