SID103905045

ID: ALA1964777

PubChem CID: 18516271

Max Phase: Preclinical

Molecular Formula: C14H9FN2O2S

Molecular Weight: 288.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1

Standard InChI:  InChI=1S/C14H9FN2O2S/c15-8-2-1-3-9(4-8)19-11-6-17-7-13-10(11)5-12(20-13)14(16)18/h1-7H,(H2,16,18)

Standard InChI Key:  TZSJMSZEKQGCBI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 18  1  0
  3  9  1  0
  3 15  1  0
  4 14  2  0
  5 12  1  0
  5 13  2  0
  6 14  1  0
  7  8  1  0
  7  9  2  0
  7 11  1  0
  8 12  2  0
  9 13  1  0
 10 11  2  0
 10 14  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1964777

   4-(3-Fluorophenoxy)thieno[2,3-c]pyridine-2-carboxamide

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: 288.30

Molecular Weight (Monoisotopic): 288.0369

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 3.34

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays