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6a-Hydroxymethyl-2-phenylamino-4,5,6,6a-tetrahydro-3aH-cyclopentaoxazole-4,5,6-triol

ID: ALA86772

Chembl Id: CHEMBL86772

PubChem CID: 21479008

Max Phase: Preclinical

Molecular Formula: C13H16N2O5

Molecular Weight: 280.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O

Standard InChI: InChI=1S/C13H16N2O5/c16-6-13-10(8(17)9(18)11(13)19)15-12(20-13)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)

Standard InChI Key: PSFQMRKUJZUIRS-UHFFFAOYSA-N

Parent:

ALA86772
2-Anilino-6a-(hydroxymethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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

GAA Alpha-glucosidase (25 Activities)

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

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

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

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

Molecular Weight: 280.28	Molecular Weight (Monoisotopic): 280.1059	AlogP: -1.32	#Rotatable Bonds: 2
Polar Surface Area: 114.54	Molecular Species: NEUTRAL	HBA: 7	HBD: 5
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.48	CX Basic pKa: 3.59	CX LogP: -0.85	CX LogD: -0.85
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.46	Np Likeness Score: 1.04

1. Uchida C, Kimura H, Ogawa S. (1994) Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols, 4 (22): [10.1016/S0960-894X(01)80688-0]
2. Uchida C, Kimura H, Ogawa S. (1994) Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols, 4 (22): [10.1016/S0960-894X(01)80688-0]
3. Uchida C, Kimura H, Ogawa S. (1994) Potent glycosidase inhibitors, N-phenyl cyclic isourea derivatives of 5-amino- and 5-amino-1-C-(hydroxymethyl)-cyclopentane-1,2,3,4-tetraols, 4 (22): [10.1016/S0960-894X(01)80688-0]

Source(1):