SID161005212

ID: ALA3183007

Cas Number: 380571-27-7

PubChem CID: 592589

Max Phase: Preclinical

Molecular Formula: C14H9FN2S

Molecular Weight: 256.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2csc(-c3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C14H9FN2S/c15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11/h1-9H

Standard InChI Key:  NSLUPIZRFHVORD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.1926    2.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.6369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2 14  1  0
  3  5  1  0
  3  6  2  0
  4 12  2  0
  4 18  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  7 10  2  0
  7 11  1  0
  8 12  1  0
  8 13  2  0
 10 15  1  0
 11 16  2  0
 13 17  1  0
 14 15  2  0
 14 16  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3183007

   3-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]pyridine

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: 256.31

Molecular Weight (Monoisotopic): 256.0470

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.99

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays