2-(2,6-Difluorophenyl)-N-[N'-[2-(4-fluorophenyl)acetyl]hydrazinocarbothioyl]acetamide

ID: ALA4459829

PubChem CID: 89717861

Max Phase: Preclinical

Molecular Formula: C17H14F3N3O2S

Molecular Weight: 381.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)cc1)NNC(=S)NC(=O)Cc1c(F)cccc1F

Standard InChI:  InChI=1S/C17H14F3N3O2S/c18-11-6-4-10(5-7-11)8-16(25)22-23-17(26)21-15(24)9-12-13(19)2-1-3-14(12)20/h1-7H,8-9H2,(H,22,25)(H2,21,23,24,26)

Standard InChI Key:  LEPWLFRSQIPIJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   40.1662   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8739   -2.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5816   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2893   -2.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9970   -2.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7047   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4124   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4585   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1662   -3.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7047   -1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5816   -3.2770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.7508   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0436   -2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3364   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3360   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0486   -3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7530   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1201   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8268   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5340   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5344   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8217   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1174   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0453   -1.2309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.4620   -3.6785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   47.2416   -0.8283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  2  0
  6 10  2  0
  3 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 17 25  1  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459829

   2-(2,6-difluorophenyl)-N-[[[2-(4-fluorophenyl)acetyl]amino]carbamothioyl]acetamide

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: 381.38

Molecular Weight (Monoisotopic): 381.0759

AlogP: 1.91

#Rotatable Bonds: 4

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.96

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data