Details of the Drug

General Information of Drug (ID: DMXSTRM)

Drug Name
Pibutidine
Synonyms Alex; Pibutidine hydrochloride; IT-066
Indication
Disease Entry ICD 11 Status REF
Ulcerative colitis DD71 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.4
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H24N4O3
IUPAC Name
3-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dione
Canonical SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N
InChI
InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-
InChIKey
XMDYZASWLGWIPL-DJWKRKHSSA-N
Cross-matching ID
PubChem CID
5282450
ChEBI ID
CHEMBL145662
CAS Number
103922-33-4
TTD ID
D01YDF
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800000641)
2 Comparative pharmacology of epibatidine: a potent agonist for neuronal nicotinic acetylcholine receptors. Mol Pharmacol. 1995 Oct;48(4):774-82.