SID24389379

ID: ALA1603912

PubChem CID: 1503632

Max Phase: Preclinical

Molecular Formula: C18H12ClFN2S

Molecular Weight: 342.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Cl)c1Cn1c(-c2cccs2)nc2ccccc21

Standard InChI:  InChI=1S/C18H12ClFN2S/c19-13-5-3-6-14(20)12(13)11-22-16-8-2-1-7-15(16)21-18(22)17-9-4-10-23-17/h1-10H,11H2

Standard InChI Key:  HOVWPAFBOUGUBY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.5076   -1.1637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    2.5250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.7486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    1.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427    2.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  9  1  0
  2 21  1  0
  3 15  1  0
  4  6  1  0
  4  7  1  0
  4 10  1  0
  5  6  2  0
  5  8  1  0
  6  9  1  0
  7  8  2  0
  7 12  1  0
  8 13  1  0
  9 16  2  0
 10 11  1  0
 11 14  2  0
 11 15  1  0
 12 17  2  0
 13 18  2  0
 14 19  1  0
 15 20  2  0
 16 22  1  0
 17 18  1  0
 19 23  2  0
 20 23  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603912

   1H-Benzoimidazole, 1-(2-chloro-6-fluorobenzyl)-2-(thiophen-2-yl)-

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: 342.83

Molecular Weight (Monoisotopic): 342.0394

AlogP: 5.61

#Rotatable Bonds: 3

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.04

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -2.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays