ID: ALA4093241

Max Phase: Preclinical

Molecular Formula: C25H34F13N3O5S

Molecular Weight: 735.60

Molecule Type: Small molecule

Representations

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

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

Properties

Molecular Weight: 735.60

Molecular Weight (Monoisotopic): 735.2012

AlogP: 4.35

#Rotatable Bonds: 17

Polar Surface Area: 114.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.06

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.68

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.09

Np 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

Source(1):

• Scientific Literature