ergoloid mesylate Report issue

Small molecule Approved FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

2330.89

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: CCC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CC(C)C[C@@H]8N9C(=O)[C@](NC(=O)[C@@H]%10C[C@H]%11[C@@H](Cc%12c[nH]c%13cccc%11c%12%13)N(C)C%10)(O[C@@]9(O)[C@@H]%14CCCN%14C8=O)C(C)C.CC(C)[C@@H]%15N%16C(=O)[C@](NC(=O)[C@@H]%17C[C@H]%18[C@@H](Cc%19c[nH]c%20cccc%18c%19%20)N(C)C%17)(O[C@@]%16(O)[C@@H]%21CCCN%21C%15=O)C(C)C.CC(C)[C@@]%22(NC(=O)[C@@H]%23C[C@H]%24[C@@H](Cc%25c[nH]c%26cccc%24c%25%26)N(C)C%23)O[C@@]%27(O)[C@@H]%28CCCN%28C(=O)[C@H](Cc%29ccccc%29)N%27C%22=O
  • InChIKey: ZQLJWTRXKINMIN-BEJKIDSHSA-N
    InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+/m1111/s1
  • Chirality: None
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2364968   ChEMBL
ergoloid *

CHEMBL2311030   ChEMBL
ergoloid mesylates

Ergoloid   Wikipedia

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