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Compounds
ALA3559508

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-carboxy-6-{[(2R,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S)-6-({3-[5-(1,2-dithiolan-3-yl)pentanamido]phenyl}amino)-2,3,4,5-tetrahydroxyhexyl]oxy}-3-acetamido-5-hydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-3-yl]oxy}-3-acetamido-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ID: ALA3559508

Chembl Id: CHEMBL3559508

PubChem CID: 118753808

Max Phase: Preclinical

Molecular Formula: C48H74N4O40S6

Molecular Weight: 1539.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C48H74N4O40S6/c1-17(53)50-27-37(31(60)24(15-82-95(69,70)71)84-45(27)81-14-23(56)30(59)29(58)22(55)13-49-19-6-5-7-20(12-19)52-26(57)9-4-3-8-21-10-11-93-94-21)86-48-41(92-98(78,79)80)35(64)39(42(90-48)44(67)68)88-46-28(51-18(2)54)38(87-47-34(63)32(61)33(62)40(89-47)43(65)66)36(91-97(75,76)77)25(85-46)16-83-96(72,73)74/h5-7,12,21-25,27-42,45-49,55-56,58-64H,3-4,8-11,13-16H2,1-2H3,(H,50,53)(H,51,54)(H,52,57)(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/t21?,22-,23+,24+,25+,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39-,40-,41+,42-,45+,46-,47+,48+/m0/s1

Standard InChI Key: CPABBJMFMXEDQE-OGVOPTGVSA-N

Alternative Forms

Parent:

ALA3559508
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Associated Targets(Human)

FGF2 Tchem Basic fibroblast growth factor (185 Activities)

Discover Target: FGF2

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: 1539.51	Molecular Weight (Monoisotopic): 1538.2204	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. Miyachi K, Wakao M, Suda Y.. (2015) Syntheses of chondroitin sulfate tetrasaccharide structures containing 4,6-disulfate patterns and analysis of their interaction with glycosaminoglycan-binding protein., 25 (7): [PMID:25752983] [10.1016/j.bmcl.2015.02.011]

Source

Source(1):

Scientific Literature