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)-5-((3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA400643

Chembl Id: CHEMBL400643

PubChem CID: 44444242

Max Phase: Preclinical

Molecular Formula: C73H124N10O45S

Molecular Weight: 1893.89

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)CCCCC1SC[C@@H]2NC(=O)N[C@H]12

Standard InChI:  InChI=1S/C73H124N10O45S/c74-40(90)5-6-78(7-13-117-67-61(110)55(104)49(98)33(25-84)123-67)43(93)20-80(9-15-119-69-63(112)57(106)51(100)35(27-86)125-69)45(95)22-82(11-17-121-71-65(114)59(108)53(102)37(29-88)127-71)47(97)24-83(12-18-122-72-66(115)60(109)54(103)38(30-89)128-72)46(96)23-81(10-16-120-70-64(113)58(107)52(101)36(28-87)126-70)44(94)21-79(8-14-118-68-62(111)56(105)50(99)34(26-85)124-68)42(92)19-75-41(91)4-2-1-3-39-48-32(31-129-39)76-73(116)77-48/h32-39,48-72,84-89,98-115H,1-31H2,(H2,74,90)(H,75,91)(H2,76,77,116)/t32-,33+,34+,35+,36+,37+,38+,39?,48-,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key:  CJGGWLXVOWIOCR-FSAKMJRJSA-N

Alternative Forms

1. Parent:

   

   ALA400643

   5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-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-trihydroxy-6-(hyd

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: 1893.89

Molecular Weight (Monoisotopic): 1892.7443

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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