SID93577437

ID: ALA2143550

Cas Number: 30695-44-4

PubChem CID: 5162599

Max Phase: Preclinical

Molecular Formula: C11H11FN2OS

Molecular Weight: 238.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CNC(=S)N(c2ccc(F)cc2)C1=O

Standard InChI:  InChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(10(7)15)9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,16)

Standard InChI Key:  CZLHYVBZPPCAAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2861    0.7425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.9834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 13  1  0
  3  6  2  0
  4  6  1  0
  4  7  1  0
  4  8  1  0
  5  8  1  0
  5 10  1  0
  6  9  1  0
  7 11  2  0
  7 12  1  0
  9 10  1  0
  9 16  1  0
 11 14  1  0
 12 15  2  0
 13 14  2  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2143550

   3-(4-Fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one

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: 238.29

Molecular Weight (Monoisotopic): 238.0576

AlogP: 1.68

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.99

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays