Details of the Drug

General Information of Drug (ID: DMYWI04)

Drug Name
BMS-181885
Synonyms 3-[3-[3-[4-(5-Methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ylamino]-4-methyl-3-cyclobutene-1,2-dione
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 460.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H28N6O3
IUPAC Name
3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]amino]-4-methylcyclobut-3-ene-1,2-dione
Canonical SMILES
CC1=C(C(=O)C1=O)NC2=CC3=C(C=C2)NC=C3CCCN4CCN(CC4)C5=NC=NC=C5OC
InChI
InChI=1S/C25H28N6O3/c1-16-22(24(33)23(16)32)29-18-5-6-20-19(12-18)17(13-27-20)4-3-7-30-8-10-31(11-9-30)25-21(34-2)14-26-15-28-25/h5-6,12-15,27,29H,3-4,7-11H2,1-2H3
InChIKey
HCXROGVQIBVJTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
153988
CAS Number
165250-47-5
TTD ID
D0Q7TH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Agonist [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 800007062)
2 Sensitive triple-quadrupole mass spectrometric assay for the determination of BMS-181885, a 5-HT1 agonist, in human plasma following solid phase extraction. Biomed Chromatogr. 1999 Oct;13(6):425-30.