SID26730327

ID: ALA1378634

PubChem CID: 2732881

Max Phase: Preclinical

Molecular Formula: C17H10F3NO4

Molecular Weight: 349.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C17H10F3NO4/c18-17(19,20)10-7-5-9(6-8-10)15(24)21-16(25)13(22)11-3-1-2-4-12(11)14(16)23/h1-8,25H,(H,21,24)

Standard InChI Key:  MCLXGPFUHLXFEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.5890    3.5214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    2.3563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    3.5825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    1.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
  4  9  1  0
  5 10  2  0
  6 11  2  0
  7 14  2  0
  8  9  1  0
  8 14  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
 12 15  2  0
 13 16  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 21  2  0
 17 22  1  0
 18 19  2  0
 20 23  1  0
 20 24  2  0
 20 25  1  0
 21 24  1  0
 22 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1378634

   N1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-4-(trifluoromethyl)benzamide

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: 349.26

Molecular Weight (Monoisotopic): 349.0562

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays