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

Indication

Disease Entry	ICD 11	Status	REF
Migraine	8A80	Approved	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 469.6
  Topological Polar Surface Area; 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 [2]
  Vd: The volume of distribution (Vd) of drug is 180-200 L [3]
• 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	[4]
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[5]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[4]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[5]
Cytochrome P450 2C8 (CYP2C8)	DES5XRU	CP2C8_HUMAN	Substrate	[5]
Monoamine oxidase type A (MAO-A)	DERE4TU	AOFA_HUMAN	Substrate	[4]
Dimethylaniline oxidase 3 (FMO3)	DEP76YL	FMO3_HUMAN	Substrate	[5]

References

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