5-fluoro-4'-hydroxybiphenyl-3-carbothioamide

ID: ALA4548941

PubChem CID: 132137100

Max Phase: Preclinical

Molecular Formula: C13H10FNOS

Molecular Weight: 247.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)c1cc(F)cc(-c2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C13H10FNOS/c14-11-6-9(5-10(7-11)13(15)17)8-1-3-12(16)4-2-8/h1-7,16H,(H2,15,17)

Standard InChI Key:  GCZLRFMXORDNHK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.0438   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -6.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507   -7.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575   -5.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637   -5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729   -5.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -4.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -7.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -9.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -9.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514  -10.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -5.3862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  1 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548941

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 247.29

Molecular Weight (Monoisotopic): 247.0467

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 46.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.82

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.81

References

1.  (2017)  Ash1l inhibitors and methods of treatment therewith, 

Source

Source(1):

• Patent Bioactivity Data