SL327

ID: ALA2218940

Cas Number: 297744-40-2

PubChem CID: 9797798

Max Phase: Preclinical

Molecular Formula: C16H12F3N3S

Molecular Weight: 335.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2/b15-13-

Standard InChI Key:  JLOXTZFYJNCPIS-SQFISAMPSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.6298    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298    8.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    8.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528    7.8034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798    8.1054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5818    6.9784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798    6.6765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    6.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798    8.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1  8  1  0
  2  3  2  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7  9  3  0
  8 14  2  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 14 23  1  0
 15 16  1  0
 16 17  1  0
 16 21  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 22  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218940

   (E)-3-Amino-3-((4-aminophenyl)thio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile

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: 335.35

Molecular Weight (Monoisotopic): 335.0704

AlogP: 4.23

#Rotatable Bonds: 3

Polar Surface Area: 75.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -0.95

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data