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Compounds
ALA373911

3-{2-[2-({3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-hydroxymethyl-5-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-propylcarbamoyl}-methoxy)-acetylamino]-ethoxy}-benzoic acid methyl ester

ID: ALA373911

Chembl Id: CHEMBL373911

PubChem CID: 11365988

Max Phase: Preclinical

Molecular Formula: C29H44N2O17

Molecular Weight: 692.67

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1

Standard InChI: InChI=1S/C29H44N2O17/c1-42-27(41)15-4-2-5-16(10-15)44-9-7-31-20(35)14-43-13-19(34)30-6-3-8-45-28-25(40)23(38)26(18(12-33)47-28)48-29-24(39)22(37)21(36)17(11-32)46-29/h2,4-5,10,17-18,21-26,28-29,32-33,36-40H,3,6-9,11-14H2,1H3,(H,30,34)(H,31,35)/t17-,18-,21+,22+,23-,24-,25-,26+,28-,29-/m1/s1

Standard InChI Key: JUXIKODCJNODQI-FYGHSBFOSA-N

Alternative Forms

Parent:

ALA373911
methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate

Associated Targets(non-human)

Streptococcus suis (158 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: 692.67	Molecular Weight (Monoisotopic): 692.2640	AlogP: -4.87	#Rotatable Bonds: 18
Polar Surface Area: 281.49	Molecular Species: NEUTRAL	HBA: 17	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.14	CX Basic pKa:	CX LogP: -4.61	CX LogD: -4.61
Aromatic Rings: 1	Heavy Atoms: 48	QED Weighted: 0.05	Np Likeness Score: 0.44

References

1. Joosten JA, Loimaranta V, Appeldoorn CC, Haataja S, El Maate FA, Liskamp RM, Finne J, Pieters RJ.. (2004) Inhibition of Streptococcus suis adhesion by dendritic galabiose compounds at low nanomolar concentration., 47 (26): [PMID:15588085] [10.1021/jm049476+]

Source

Source(1):

Scientific Literature