TAK-448   Click here for help

GtoPdb Ligand ID: 10222

Synonyms: analogue 24 [PMID: 27589480] | RVT-602 [1] | TAK448
Comment: TAK-448 is a nine amino acid kisspeptin receptor agonist [2]. It has good water solubility.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CN=C(NCCCC(C(=O)NC(C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)NNC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C1CC(CN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C)O)CC(=O)N)Cc1ccccc1)CC(C)C)N
Isomeric SMILES CN=C(NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C)O)CC(=O)N)Cc1ccccc1)CC(C)C)N
InChI InChI=1S/C58H80N16O14/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1
InChI Key MWXWMWSUUYXMRA-GRKBUMBKSA-N
Classification Click here for help
Compound class Peptide or derivative
Synonyms Click here for help
analogue 24 [PMID: 27589480] | RVT-602 [1] | TAK448
Database Links Click here for help
GtoPdb PubChem SID 381744904
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