rac-2-(3-(trifluoromethyl)benzylthio)morpholin-3-one

ID: ALA2270625

Chembl Id: CHEMBL2270625

PubChem CID: 10661222

Max Phase: Preclinical

Molecular Formula: C12H12F3NO2S

Molecular Weight: 291.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCCOC1SCc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17)

Standard InChI Key:  BVJYXEXXFVJPCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270625

   2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-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: 291.29

Molecular Weight (Monoisotopic): 291.0541

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.06

References

1. Sandmann G, Mitchell G..  (2001)  In vitro inhibition studies of phytoene desaturase by bleaching ketomorpholine derivatives.,  49  (1): [PMID:11305250] [10.1021/jf0010432]

Source

Source(1):

• Scientific Literature