Details of the Drug

General Information of Drug (ID: DMFG5ST)

Drug Name
Almotriptan malate
Synonyms
Almotriptan; Almotriptan (malate); Almotriptan malate; Almotriptan malate (USAN); Almotriptan malate [USAN]; Almotriptan maleate; CHEBI:53781; LAS 31416; LAS 31416 D,L-malate acid; PNU 180638E; PNU-180638E; Almogran; Almotriptan [USAN:INN:BAN]; Axert; CHEBI:520985; DSSTox_CID_24289; DSSTox_GSID_44289; DSSTox_RID_80142; LAS-31416; N,N-dimethyl-2-(5-((pyrrolidin-1-ylsulfonyl)methyl)-1H-indol-3-yl)ethanamine; N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine; N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine; NCGC00095135-01; UNII-1O4XL5SN61; WKEMJKQOLOHJLZ-UHFFFAOYSA-N; 1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine; 154323-57-6; 1O4XL5SN61; 1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine, hydroxybutanedionate (1:1); 1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate (1:1); 1-[[[2-(Dimethyl-amino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine Malate; 181183-52-8; AK110510
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 469.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 9
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 3 - 4 hours [1]
Vd
The volume of distribution (Vd) of drug is 180-200 L []
Chemical Identifiers
Formula
C21H31N3O7S
IUPAC Name
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;2-hydroxybutanedioic acid
Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.C(C(C(=O)O)O)C(=O)O
InChI
QHATUKWEVNMHRY-UHFFFAOYSA-N
InChIKey
1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
Cross-matching ID
PubChem CID
123607
ChEBI ID
CHEBI:53781
CAS Number
181183-52-8
INTEDE ID
DR0070

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [2]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [3]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [3]
Monoamine oxidase type A (MAO-A) DERE4TU AOFA_HUMAN Substrate [2]
Dimethylaniline oxidase 3 (FMO3) DEP76YL FMO3_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Clinical pharmacokinetics of almotriptan, a serotonin 5-HT(1B/1D) receptor agonist for the treatment of migraine. Clin Pharmacokinet. 2005;44(3):237-46.
3 Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11.