4,49-bis(((4-bromophenyl)(hydroxy)carbamoylthio)methyl)-3,6,13,18,22,24,29,31,35,40,47,50-dodecaoxo-14,39-dioxa-2,5,10,17,21,25,28,32,36,43,48,51-dodecaazadopentacontane-1,9,44,52-tetracarboxylic acid

ID: ALA3629116

Chembl Id: CHEMBL3629116

PubChem CID: 122194038

Max Phase: Preclinical

Molecular Formula: C58H78Br2N14O26S2

Molecular Weight: 1611.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=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/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)

Standard InChI Key:  GPQWPFYRTPOFJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3629116

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1611.28

Molecular Weight (Monoisotopic): 1608.3020

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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