3-(1-(3,3-difluoropropyl)-6-fluoro-1H-indol-3-yl)benzothioamide

ID: ALA4548497

PubChem CID: 132137344

Max Phase: Preclinical

Molecular Formula: C18H15F3N2S

Molecular Weight: 348.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(F)ccc23)c1

Standard InChI:  InChI=1S/C18H15F3N2S/c19-13-4-5-14-15(11-2-1-3-12(8-11)18(22)24)10-23(16(14)9-13)7-6-17(20)21/h1-5,8-10,17H,6-7H2,(H2,22,24)

Standard InChI Key:  MRPPNUGHKSWBOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.9418   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -7.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -7.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -6.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709   -6.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -5.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896   -9.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -9.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118   -9.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -9.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6039  -10.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -10.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -9.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -9.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629  -10.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477  -11.0289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967  -11.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177  -12.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515  -12.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048  -11.9799    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
  3  9  1  0
  7 10  2  0
  9 11  2  0
 11 12  1  0
 12 14  1  0
 13  9  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 16 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548497

   ---

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: 348.39

Molecular Weight (Monoisotopic): 348.0908

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 30.95

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.32

References

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

Source

Source(1):

• Patent Bioactivity Data