SID103905373

ID: ALA2002471

PubChem CID: 9814184

Max Phase: Preclinical

Molecular Formula: C13H9ClN2OS

Molecular Weight: 276.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cc2c(Oc3ccc(Cl)cc3)cncc2s1

Standard InChI:  InChI=1S/C13H9ClN2OS/c14-8-1-3-9(4-2-8)17-11-6-16-7-12-10(11)5-13(15)18-12/h1-7H,15H2

Standard InChI Key:  FTOZKRZEPRFQLJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.2135    4.8229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 S   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
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    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
   -0.1435    2.1904    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
    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
    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
    3.4990    4.4104    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
  1 16  1  0
  2  7  1  0
  2 10  1  0
  3  8  1  0
  3 13  1  0
  4 11  1  0
  4 12  2  0
  5 10  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  7 11  2  0
  8 12  1  0
  9 10  2  0
 13 14  2  0
 13 15  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2002471

   4-(4-Chlorophenoxy)thieno[2,3-c]pyridin-2-ylamine

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: 276.75

Molecular Weight (Monoisotopic): 276.0124

AlogP: 4.32

#Rotatable Bonds: 2

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.73

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays