ID: ALA4077472

Max Phase: Preclinical

Molecular Formula: C18H24F9N3O5S

Molecular Weight: 565.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H24F9N3O5S/c19-15(20,16(21,22)17(23,24)18(25,26)27)4-3-9(31)28-5-1-2-6-29-14(36)30-8-7-35-13(30)12(34)11(33)10(8)32/h8,10-13,32-34H,1-7H2,(H,28,31)(H,29,36)/t8-,10-,11+,12-,13+/m1/s1

Standard InChI Key:  MDCKIUURCNVTTJ-ZMHPAJMFSA-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: 565.46

Molecular Weight (Monoisotopic): 565.1293

AlogP: 1.13

#Rotatable Bonds: 10

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: 11.88

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -0.03

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