SID47197169

ID: ALA1604430

Cas Number: 432537-63-8

PubChem CID: 1321581

Max Phase: Preclinical

Molecular Formula: C13H13F3N2O4S

Molecular Weight: 350.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1

Standard InChI:  InChI=1S/C13H13F3N2O4S/c14-13(15,16)9-1-2-11(10(7-9)18(20)21)23-8-12(19)17-3-5-22-6-4-17/h1-2,7H,3-6,8H2

Standard InChI Key:  BBQPVCOPUSTFPN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.2261   -0.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    1.3928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.6947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    0.2658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -4.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 19  1  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5  9  1  0
  6  9  2  0
  7 18  2  0
  8 22  1  0
  8 23  1  0
  9 11  1  0
 10 18  1  0
 10 20  1  0
 10 21  1  0
 11 13  1  0
 11 15  2  0
 12 14  1  0
 12 15  1  0
 12 16  2  0
 13 17  2  0
 16 17  1  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
M  CHG  2   5  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604430

   1-Morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

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: 350.32

Molecular Weight (Monoisotopic): 350.0548

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -2.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays