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Ligand

NameCHEMBL2372251
Molecular formulaC44H67N11O12S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-19,19-dimethyl-5,8,11,14,17-pentaoxo-1,2-dithia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1006.21
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-1.0
SynonymsN/A
Inchi KeyCVYSBZWSZZLSON-PQSLNUKPSA-N
Inchi IDInChI=1S/C44H67N11O12S2/c1-7-23(4)35-41(66)50-26(14-15-31(45)57)37(62)51-29(19-32(46)58)39(64)54-42(43(67)55-16-8-9-30(55)40(65)52-27(17-22(2)3)36(61)48-21-33(47)59)68-69-44(5,6)20-34(60)49-28(38(63)53-35)18-24-10-12-25(56)13-11-24/h10-13,22-23,26-30,35,42,56H,7-9,14-21H2,1-6H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,35-,42-/m0/s1
PubChem CID73345655
ChEMBLCHEMBL2372251
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
51907Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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