Details of the Drug

General Information of Drug (ID: DM3SE2N)

Drug Name
Avitriptan
Synonyms Avitriptan fumarate; BMS-180048
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 458.6
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H30N6O3S
IUPAC Name
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC
InChI
InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
InChIKey
WRZVGHXUPBWIOO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
133081
CAS Number
151140-96-4
TTD ID
D01BPF

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 800002927)
2 Safety trial with the 5HT1B/1D agonist avitriptan (BMS-180048) in patients with migraine who have experienced pressure, tightness, and/or pain in the chest, neck, and/or throat following sumatriptan.Cephalalgia. 1998 Oct;18(8):546-51.