ID: ALA4076141

Max Phase: Preclinical

Molecular Formula: C23H34F9N3O5S

Molecular Weight: 635.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC(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/C23H34F9N3O5S/c24-20(25,21(26,27)22(28,29)23(30,31)32)9-8-14(36)33-10-6-4-2-1-3-5-7-11-34-19(41)35-13-12-40-18(35)17(39)16(38)15(13)37/h13,15-18,37-39H,1-12H2,(H,33,36)(H,34,41)/t13-,15-,16+,17-,18+/m1/s1

Standard InChI Key:  ZKJVYFGMTHOOKX-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: 635.59

Molecular Weight (Monoisotopic): 635.2075

AlogP: 3.08

#Rotatable Bonds: 15

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: 11.87

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.11

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