Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00500
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| Drug Name |
Ergotamine
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| Synonyms |
(5'A)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman 2,3-dihydroxybutanedioate(2:1); 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione; Avetol; Cornutamin; Cornutamine; ERGOTAMINE (SEE ALSO: ERGOTAMINE TARTRATE (CAS 379-79-3)); ETIN; Ergam; Ergate; Ergomar; Ergomar (TN); Ergonsvine; Ergostat; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-(9CI); Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt); Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1); Ergotamin; Ergotamina [INN-Spanish]; Ergotamine (INN); Ergotamine [INN:BAN]; Ergotamine bitartrate; Ergotamine hemitartrate; Ergotamine tartrate; Ergotamine tartrate (VAN); Ergotamine tartrate, Avetol, Cornutamin, Ergam, Ergotartrate; Ergotamine, tartrate (2:1); Ergotamine, tartrate (2:1) (salt) (8CI); Ergotaminum [INN-Latin]; Ergotartrate; Ergoton-A; Exmigra; Femergin;Gynergen; Gotamine tartrate; Lingraine; Lingran; Medihaler ergotamine; Migretamine; Neo-ergotin; Rigetamin; Secagyn; Secupan; Temigran; Wigrettes
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| Drug Type |
Small molecular drug
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| Indication | Headache [ICD11:MB6Y] | Approved | [1] | |||
| Therapeutic Class |
Analgesics
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| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C33H35N5O5
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| Canonical SMILES |
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
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| InChI |
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
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| InChIKey |
XCGSFFUVFURLIX-VFGNJEKYSA-N
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| CAS Number |
CAS 113-15-5
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| Pharmaceutical Properties | Molecular Weight | 581.7 | Topological Polar Surface Area | 118 | ||
| Heavy Atom Count | 43 | Rotatable Bond Count | 4 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 6 | |||
| XLogP |
2
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| PubChem CID | ||||||
| PubChem SID |
103936647
,104234148
,104317260
,119501360
,121277981
,122465883
,125093281
,129668296
,134337463
,134973867
,135650239
,135668323
,137001378
,137167006
,139157560
,143093059
,14911400
,152035924
,160964041
,161004879
,161004881
,170485470
,175265544
,176484204
,180057241
,22425481
,226394191
,29226942
,46507632
,49854759
,57324862
,77627243
,7979181
,81065515
,8155758
,92308838
,96024602
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| ChEBI ID |
ChEBI:4826
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | Ergotamine was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Improving the prediction of the brain disposition for orally administered drugs using BDDCS. Adv Drug Deliv Rev. 2012 Jan;64(1):95-109. | |||||
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