JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA3215413

(S)-3-Phenyl-2-{[2'-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-biphenyl-4-carbonyl]-amino}-propionic acid

ID: ALA3215413

Chembl Id: CHEMBL3215413

PubChem CID: 90664156

Max Phase: Preclinical

Molecular Formula: C28H29NO9

Molecular Weight: 523.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1

Standard InChI: InChI=1S/C28H29NO9/c30-15-22-23(31)24(32)25(33)28(38-22)37-21-9-5-4-8-19(21)17-10-12-18(13-11-17)26(34)29-20(27(35)36)14-16-6-2-1-3-7-16/h1-13,20,22-25,28,30-33H,14-15H2,(H,29,34)(H,35,36)/t20-,22+,23+,24+,25-,28-/m0/s1

Standard InChI Key: BFIQZSLRJQAAJO-NIEVDLRDSA-N

Alternative Forms

Parent:

ALA3215413
(2S)-3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid

Associated Targets(Human)

SELE Tchem Selectin E (659 Activities)

Discover Target: SELE

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

SELP Tclin P-selectin (551 Activities)

Discover Target: SELP

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

Associated Targets(non-human)

Sell Leukocyte adhesion molecule-1 (35 Activities)

Discover Target: Sell

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: 523.54	Molecular Weight (Monoisotopic): 523.1842	AlogP: 0.96	#Rotatable Bonds: 9
Polar Surface Area: 165.78	Molecular Species: ACID	HBA: 8	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.79	CX Basic pKa: ┄	CX LogP: 1.83	CX LogD: -1.44
Aromatic Rings: 3	Heavy Atoms: 38	QED Weighted: 0.24	Np Likeness Score: 0.71

References

1. Kogan TP, Dupré B, Keller KM, Scott IL, Bui H, Market RV, Beck PJ, Voytus JA, Revelle BM, Scott D.. (1995) Rational design and synthesis of small molecule, non-oligosaccharide selectin inhibitors: (alpha-D-mannopyranosyloxy)biphenyl-substituted carboxylic acids., 38 (26): [PMID:8544173] [10.1021/jm00026a004]

Source

Source(1):

Scientific Literature