N-[N'-[9-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanamido)nonyl]thiocarbamoyl]-1,6-anhydro-alpha-L-idonojirimycin

ID: ALA4093241

Chembl Id: CHEMBL4093241

PubChem CID: 137654457

Max Phase: Preclinical

Molecular Formula: C25H34F13N3O5S

Molecular Weight: 735.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C25H34F13N3O5S/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)9-8-14(42)39-10-6-4-2-1-3-5-7-11-40-19(47)41-13-12-46-18(41)17(45)16(44)15(13)43/h13,15-18,43-45H,1-12H2,(H,39,42)(H,40,47)/t13-,15-,16+,17-,18+/m1/s1

Standard InChI Key:  YJLFXJUZBBBSCB-LHKMKVQPSA-N

Alternative Forms

  1. Parent:

    ALA4093241

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Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAN2B1 Tchem Lysosomal alpha-mannosidase (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MANBA Tchem Beta-mannosidase (62 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-mannosidase (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 735.60Molecular Weight (Monoisotopic): 735.2012AlogP: 4.35#Rotatable Bonds: 17
Polar Surface Area: 114.29Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.06CX Basic pKa: CX LogP: 4.75CX LogD: 4.68
Aromatic Rings: 0Heavy Atoms: 47QED Weighted: 0.09Np Likeness Score: 0.00

References

1. García-Moreno MI, de la Mata M, Sánchez-Fernández EM, Benito JM, Díaz-Quintana A, Fustero S, Nanba E, Higaki K, Sánchez-Alcázar JA, García Fernández JM, Ortiz Mellet C..  (2017)  Fluorinated Chaperone-β-Cyclodextrin Formulations for β-Glucocerebrosidase Activity Enhancement in Neuronopathic Gaucher Disease.,  60  (5): [PMID:28171725] [10.1021/acs.jmedchem.6b01550]

Source