1,1,1-trifluoro-3-(phenylthio)propan-2-one

ID: ALA2289143

Chembl Id: CHEMBL2289143

Cas Number: 34509-09-6

PubChem CID: 13537623

Max Phase: Preclinical

Molecular Formula: C9H7F3OS

Molecular Weight: 220.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccccc1)C(F)(F)F

Standard InChI:  InChI=1S/C9H7F3OS/c10-9(11,12)8(13)6-14-7-4-2-1-3-5-7/h1-5H,6H2

Standard InChI Key:  XIVIGZPICMJRLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289143

   1,1,1-Trifluoro-3-(phenylthio)propan-2-one

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: 220.22

Molecular Weight (Monoisotopic): 220.0170

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.73

Np Likeness Score: -1.30

References

1. Wheelock CE, Nakagawa Y, Akamatsu M, Hammock BD..  (2003)  Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors.,  11  (23): [PMID:14604674] [10.1016/j.bmc.2003.08.023]

2. Mouchlis VD, Morisseau C, Hammock BD, Li S, McCammon JA, Dennis EA..  (2016)  Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A₂.,  24  (20): [PMID:27320659] [10.1016/j.bmc.2016.05.009]

Source

Source(1):

• Scientific Literature