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Compounds
ALA398971

N-(2-((2-((2-((2-((2-((2-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: ALA398971

Chembl Id: CHEMBL398971

PubChem CID: 44444252

Max Phase: Preclinical

Molecular Formula: C68H116N10O39S

Molecular Weight: 1729.77

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC(=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/C68H116N10O39S/c69-39(84)21-74(10-15-108-63-58(102)53(97)48(92)33(26-79)113-63)43(88)23-76(12-17-110-65-60(104)55(99)50(94)35(28-81)115-65)45(90)25-78(14-19-112-67-62(106)57(101)52(96)37(30-83)117-67)46(91)24-77(13-18-111-66-61(105)56(100)51(95)36(29-82)116-66)44(89)22-75(11-16-109-64-59(103)54(98)49(93)34(27-80)114-64)42(87)20-71-41(86)7-2-1-5-9-70-40(85)8-4-3-6-38-47-32(31-118-38)72-68(107)73-47/h32-38,47-67,79-83,92-106H,1-31H2,(H2,69,84)(H,70,85)(H,71,86)(H2,72,73,107)/t32-,33+,34+,35+,36+,37+,38?,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key: KEGJDCKBUXUQIC-CKTPQKGRSA-N

Alternative Forms

Parent:

ALA398971
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-amino-2-oxoethyl)-[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-trih

Associated Targets(non-human)

Concanavalin-A (12 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1729.77	Molecular Weight (Monoisotopic): 1728.7122	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

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