N-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfonyl]propanamide

ID: ALA4594004

Chembl Id: CHEMBL4594004

PubChem CID: 57388872

Max Phase: Preclinical

Molecular Formula: C18H18ClF3N2O3S2

Molecular Weight: 466.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1

Standard InChI:  InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)

Standard InChI Key:  OUZIIFOEMPAZKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594004

   N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.93

Molecular Weight (Monoisotopic): 466.0399

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.69

References

1. Seleem MA, Rodrigues de Almeida N, Chhonker YS, Murry DJ, Guterres ZDR, Blocker AM, Kuwabara S, Fisher DJ, Leal ES, Martinefski MR, Bollini M, Monge ME, Ouellette SP, Conda-Sheridan M..  (2020)  Synthesis and Antichlamydial Activity of Molecules Based on Dysregulators of Cylindrical Proteases.,  63  (8): [PMID:32227948] [10.1021/acs.jmedchem.0c00371]

Source

Source(1):

• Scientific Literature