N-(2-((2-((2-((2-((2-((2-((3-amino-3-oxopropyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)(2-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)ethyl)amino)-2-oxoethyl)-6-(5-((3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamide

ID: ALA401194

Chembl Id: CHEMBL401194

PubChem CID: 44444253

Max Phase: Preclinical

Molecular Formula: C79H135N11O46S

Molecular Weight: 2007.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CCN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12

Standard InChI:  InChI=1S/C79H135N11O46S/c80-45(97)9-11-85(12-18-125-73-67(118)61(112)55(106)38(30-91)131-73)49(101)25-87(14-20-127-75-69(120)63(114)57(108)40(32-93)133-75)51(103)27-89(16-22-129-77-71(122)65(116)59(110)42(34-95)135-77)53(105)29-90(17-23-130-78-72(123)66(117)60(111)43(35-96)136-78)52(104)28-88(15-21-128-76-70(121)64(115)58(109)41(33-94)134-76)50(102)26-86(13-19-126-74-68(119)62(113)56(107)39(31-92)132-74)48(100)24-82-47(99)7-2-1-5-10-81-46(98)8-4-3-6-44-54-37(36-137-44)83-79(124)84-54/h37-44,54-78,91-96,106-123H,1-36H2,(H2,80,97)(H,81,98)(H,82,99)(H2,83,84,124)/t37-,38+,39+,40+,41+,42+,43+,44?,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  HANUTFAETYFWTH-UGBBJDRSSA-N

Alternative Forms

1. Parent:

   

   ALA401194

   6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[2-[[2-[[2-[[2-[(3-amino-3-oxopropyl)-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-[(2S,3S,4S,5S,6R)-3,4,5

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: 2007.05

Molecular Weight (Monoisotopic): 2005.8283

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References

1. Yuasa H, Honma H, Hashimoto H, Tsunooka M, Kojima-Aikawa K..  (2007)  Pentamer is the minimum structure for oligomannosylpeptoids to bind to concanavalin A.,  17  (18): [PMID:17689075] [10.1016/j.bmcl.2006.12.075]

Source

Source(1):

• Scientific Literature