N-(4-(2-Hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

ID: ALA3781118

Chembl Id: CHEMBL3781118

PubChem CID: 127029953

Max Phase: Preclinical

Molecular Formula: C17H18F3NO3S

Molecular Weight: 373.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C17H18F3NO3S/c1-16(2,22)13-8-10-14(11-9-13)21(12-17(18,19)20)25(23,24)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3

Standard InChI Key:  BFSZGLRGQFVSKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781118

   ---

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: 373.40

Molecular Weight (Monoisotopic): 373.0959

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.20

References

1. Toyama H, Sato S, Shirakawa H, Komai M, Hashimoto Y, Fujii S..  (2016)  Altered activity profile of a tertiary silanol analog of multi-targeting nuclear receptor modulator T0901317.,  26  (7): [PMID:26905831] [10.1016/j.bmcl.2016.02.031]

2. Toyama H, Shirakawa H, Komai M, Hashimoto Y, Fujii S..  (2018)  Development of novel silanol-based human pregnane X receptor (PXR) agonists with improved receptor selectivity.,  26  (15): [PMID:30077610] [10.1016/j.bmc.2018.07.038]

3. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED..  (2021)  Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches.,  64  (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245]

Source

Source(1):

• Scientific Literature