(2S,2'S,2''S)-N,N',N''-((R,S,R,R,S,R,4S,4'S,4''S,7S,7'S,7''S,17S,17'S,17''S)-30,30',30''-((2S,5S,10S)-7,12-dioxo-1,4,8-triazacyclododecane-2,5,10-triyl)tris(4,7-bis(4-hydroxybenzyl)-2,5,8,15,18,25-hexaoxo-17-(4-(5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)butyl)-3',6',9',16',19',26'-hexaazatriacontane-30,1-diyl))tris(2,6-diaminohexanamide)

ID: ALA1241022

Chembl Id: CHEMBL1241022

PubChem CID: 52946801

Max Phase: Preclinical

Molecular Formula: C183H287N39O35S3

Molecular Weight: 3689.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCCCCC(=O)NCCCC[C@@H]1CNC(=O)C[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)C1

Standard InChI:  InChI=1S/C183H287N39O35S3/c184-88-28-19-46-134(187)169(243)204-113-163(240)211-143(106-122-70-82-131(226)83-71-122)178(252)214-140(103-119-64-76-128(223)77-65-119)175(249)199-100-34-4-10-61-158(235)208-137(49-25-40-94-193-155(232)58-16-13-52-149-166-146(116-258-149)217-181(255)220-166)172(246)196-97-31-1-7-55-152(229)190-91-37-22-43-125-109-162(239)207-127(45-24-39-93-192-154(231)57-9-3-33-99-198-174(248)139(51-27-42-96-195-157(234)60-18-15-54-151-168-148(118-260-151)219-183(257)222-168)210-160(237)63-12-6-36-102-201-177(251)142(105-121-68-80-130(225)81-69-121)216-180(254)145(108-124-74-86-133(228)87-75-124)213-165(242)115-206-171(245)136(189)48-21-30-90-186)112-202-126(110-161(238)203-111-125)44-23-38-92-191-153(230)56-8-2-32-98-197-173(247)138(50-26-41-95-194-156(233)59-17-14-53-150-167-147(117-259-150)218-182(256)221-167)209-159(236)62-11-5-35-101-200-176(250)141(104-120-66-78-129(224)79-67-120)215-179(253)144(107-123-72-84-132(227)85-73-123)212-164(241)114-205-170(244)135(188)47-20-29-89-185/h64-87,125-127,134-151,166-168,202,223-228H,1-63,88-118,184-189H2,(H,190,229)(H,191,230)(H,192,231)(H,193,232)(H,194,233)(H,195,234)(H,196,246)(H,197,247)(H,198,248)(H,199,249)(H,200,250)(H,201,251)(H,203,238)(H,204,243)(H,205,244)(H,206,245)(H,207,239)(H,208,235)(H,209,236)(H,210,237)(H,211,240)(H,212,241)(H,213,242)(H,214,252)(H,215,253)(H,216,254)(H2,217,220,255)(H2,218,221,256)(H2,219,222,257)/t125-,126-,127-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146+,147+,148+,149+,150+,151+,166+,167+,168+/m0/s1

Standard InChI Key:  MCBIYOLLIHRSSY-CRBPQGDMSA-N

Alternative Forms

1. Parent:

   

   ALA1241022

   (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[6-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[6-[4-[(2S,5S,10S)-2,5-bis[4-[6-[[(2S)-6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoy

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: 3689.75

Molecular Weight (Monoisotopic): 3687.1039

AlogP: ┄

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HBA: ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Fournel S, Wieckowski S, Sun W, Trouche N, Dumortier H, Bianco A, Chaloin O, Habib M, Peter JC, Schneider P, Vray B, Toes RE, Offringa R, Melief CJ, Hoebeke J, Guichard G..  (2005)  C3-symmetric peptide scaffolds are functional mimetics of trimeric CD40L.,  1  (7): [PMID:16370373] [10.1038/nchembio746]

Source

Source(1):

• Scientific Literature