Trehalose dimycolate

ID: ALA5279640

Chembl Id: CHEMBL5279640

Max Phase: Preclinical

Molecular Formula: C174H334O15

Molecular Weight: 2666.57

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@@H]1O[C@@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C174H334O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-57-65-81-93-105-117-129-141-159(161(175)143-131-119-107-95-83-67-59-51-55-63-75-87-99-111-123-135-153-147-157(153)139-127-115-103-91-79-71-69-77-89-101-113-125-137-155-145-151(155)133-121-109-97-85-73-61-53-39-35-31-27-23-19-15-11-7-3)171(183)185-149-163-165(177)167(179)169(181)173(187-163)189-174-170(182)168(180)166(178)164(188-174)150-186-172(184)160(142-130-118-106-94-82-66-58-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)162(176)144-132-120-108-96-84-68-60-52-56-64-76-88-100-112-124-136-154-148-158(154)140-128-116-104-92-80-72-70-78-90-102-114-126-138-156-146-152(156)134-122-110-98-86-74-62-54-40-36-32-28-24-20-16-12-8-4/h151-170,173-182H,5-150H2,1-4H3/t151?,152?,153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163-,164+,165-,166+,167+,168-,169-,170+,173-,174+

Standard InChI Key:  ZLMQHAVHUYUCGH-HBNKEXNLSA-N

Alternative Forms

1. Parent:

   

   ALA5279640

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2666.57

Molecular Weight (Monoisotopic): 2664.5373

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References

1. Matsumaru T, Sueyoshi K, Okubo K, Fujii S, Sakuratani K, Saito R, Ueki K, Yamasaki S, Fujimoto Y..  (2022)  Trehalose diesters containing a polar functional group-modified lipid moiety: Synthesis and evaluation of Mincle-mediated signaling activity.,  75  [PMID:36327694] [10.1016/j.bmc.2022.117045]

Source

Source(1):

• Scientific Literature