ID: ALA3311501

Max Phase: Preclinical

Molecular Formula: C36H49F6NO6

Molecular Weight: 705.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C36H49F6NO6/c1-21(19-48-25-15-22(35(37,38)39)14-23(16-25)36(40,41)42)27-4-5-28-26-17-30(44)34(46)18-24(49-20-31(45)43-10-12-47-13-11-43)6-9-33(34,3)29(26)7-8-32(27,28)2/h14-16,21,24,26-30,44,46H,4-13,17-20H2,1-3H3/t21-,24+,26+,27-,28+,29+,30-,32-,33-,34+/m1/s1

Standard InChI Key:  TXIATQUJSWMSID-PZCGZSAMSA-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: 705.78

Molecular Weight (Monoisotopic): 705.3464

AlogP: 6.73

#Rotatable Bonds: 7

Polar Surface Area: 88.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.29

CX Basic pKa:

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.31

Np Likeness Score: 0.75

References

1. Ohgane K, Karaki F, Noguchi-Yachide T, Dodo K, Hashimoto Y..  (2014)  Structure-activity relationships of oxysterol-derived pharmacological chaperones for Niemann-Pick type C1 protein.,  24  (15): [PMID:24928400] [10.1016/j.bmcl.2014.05.064]

Source

Source(1):

• Scientific Literature