4,80-bis(((4-bromophenyl)(hydroxy)carbamoylthio)methyl)-3,6,13,27,34,50,57,71,78,81-decaoxo-14,17,20,23,39,42,45,61,64,67,70-undecaoxa-2,5,10,26,35,49,58,74,79,82-decaazatrioctacontane-1,9,75,83-tetracarboxylic acid

ID: ALA3629115

Chembl Id: CHEMBL3629115

PubChem CID: 122194037

Max Phase: Preclinical

Molecular Formula: C82H128Br2N12O33S2

Molecular Weight: 2033.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C82H128Br2N12O33S2/c83-59-15-19-61(20-16-59)95(117)81(115)130-57-65(77(109)91-55-73(103)104)93-71(101)25-23-63(79(111)112)85-31-27-75(107)128-53-51-126-49-47-124-45-41-121-37-33-89-69(99)13-7-3-1-5-11-67(97)87-29-9-35-119-39-43-123-44-40-120-36-10-30-88-68(98)12-6-2-4-8-14-70(100)90-34-38-122-42-46-125-48-50-127-52-54-129-76(108)28-32-86-64(80(113)114)24-26-72(102)94-66(78(110)92-56-74(105)106)58-131-82(116)96(118)62-21-17-60(84)18-22-62/h15-22,63-66,85-86,117-118H,1-14,23-58H2,(H,87,97)(H,88,98)(H,89,99)(H,90,100)(H,91,109)(H,92,110)(H,93,101)(H,94,102)(H,103,104)(H,105,106)(H,111,112)(H,113,114)

Standard InChI Key:  BKKFOXNKEMYIFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629115

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2033.92

Molecular Weight (Monoisotopic): 2030.6515

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References

1. Sang Y, Shi Q, Mo M, Ni C, Li Z, Liu B, Deng Q, Creighton DJ, Zheng ZB..  (2015)  Novel bivalent inhibitors with sub-nanomolar affinities towards human glyoxalase I.,  25  (21): [PMID:26320622] [10.1016/j.bmcl.2015.08.055]

Source

Source(1):

• Scientific Literature