6-Fluoro-3-(1-((1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidin-4-yl)methyl)piperidin-4-yl)benzo[d]isoxazole

ID: ALA3740256

Chembl Id: CHEMBL3740256

PubChem CID: 127041705

Max Phase: Preclinical

Molecular Formula: C25H27F4N3O3S

Molecular Weight: 525.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1

Standard InChI:  InChI=1S/C25H27F4N3O3S/c26-20-3-6-22-23(15-20)35-30-24(22)18-9-11-31(12-10-18)16-17-7-13-32(14-8-17)36(33,34)21-4-1-19(2-5-21)25(27,28)29/h1-6,15,17-18H,7-14,16H2

Standard InChI Key:  LIHYUCWMNKTEOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740256

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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

Calculated Properties

Molecular Weight: 525.57

Molecular Weight (Monoisotopic): 525.1709

AlogP: 5.27

#Rotatable Bonds: 5

Polar Surface Area: 66.65

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.01

CX LogP: 4.32

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.82

References

1. Chen Y, Lan Y, Cao X, Xu X, Zhang J, Yu M, Liu X, Liu B, Zhang G.  (2015)  Synthesis and evaluation of amide, sulfonamide and urea benzisoxazole derivatives as potential atypical antipsychotics,  6  (5): [10.1039/C4MD00578C]

Source

Source(1):

• Scientific Literature