ID: ALA2270629

Max Phase: Preclinical

Molecular Formula: C11H10F3NO2S

Molecular Weight: 277.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCCOC1Sc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C11H10F3NO2S/c12-11(13,14)7-2-1-3-8(6-7)18-10-9(16)15-4-5-17-10/h1-3,6,10H,4-5H2,(H,15,16)

Standard InChI Key:  TZPBEBWPXFUTPV-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: 277.27

Molecular Weight (Monoisotopic): 277.0384

AlogP: 2.27

#Rotatable Bonds: 2

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: 11.49

CX Basic pKa:

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -0.95

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