NA

ID: ALA4160712

Cas Number: 290299-98-8

PubChem CID: 54679258

Max Phase: Preclinical

Molecular Formula: C15H7F3N2O2S2

Molecular Weight: 368.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2[nH]1

Standard InChI:  InChI=1S/C15H7F3N2O2S2/c16-15(17,18)6-4-7(9-2-1-3-23-9)19-14-11(6)12-13(24-14)8(21)5-10(22)20-12/h1-5H,(H2,20,21,22)

Standard InChI Key:  KBUPMWTZONXLGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   14.3036  -16.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3024  -17.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105  -18.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -16.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7173  -16.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221  -17.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5021  -17.9562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4944  -16.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9781  -17.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7849  -17.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1144  -16.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6307  -15.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8175  -15.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971  -18.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -17.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035  -18.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116  -19.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5110  -18.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683  -17.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9594  -15.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0062  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7127  -15.2560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973  -15.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9983  -14.8456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
 10 19  1  0
 12 20  2  0
  4 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4160712

   7-(2-Thienyl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol

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: 368.36

Molecular Weight (Monoisotopic): 367.9901

AlogP: 4.59

#Rotatable Bonds: 1

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.99

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.81

References

1. Xiong H, Han J, Wang J, Lu W, Wang C, Chen Y, Fulin Lian, Zhang N, Liu YC, Zhang C, Ding H, Jiang H, Lu W, Luo C, Zhou B..  (2018)  Discovery of 1,8-acridinedione derivatives as novel GCN5 inhibitors via high throughput screening.,  151  [PMID:29665527] [10.1016/j.ejmech.2018.02.005]

Source

Source(1):

• Scientific Literature