ID: ALA2270626

Max Phase: Preclinical

Molecular Formula: C13H14F3NO2

Molecular Weight: 273.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCOC(Cc2cccc(C(F)(F)F)c2)C1=O

Standard InChI:  InChI=1S/C13H14F3NO2/c1-17-5-6-19-11(12(17)18)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3

Standard InChI Key:  XQCRMYAQKALQIN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 273.25

Molecular Weight (Monoisotopic): 273.0977

AlogP: 2.11

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -0.79

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