SID24791136

ID: ALA1604456

PubChem CID: 1247376

Max Phase: Preclinical

Molecular Formula: C12H11FN2O2S

Molecular Weight: 266.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1

Standard InChI:  InChI=1S/C12H11FN2O2S/c1-7-10(8-3-5-9(13)6-4-8)14-11(18-7)15-12(16)17-2/h3-6H,1-2H3,(H,14,15,16)

Standard InChI Key:  NFMKREPJGLMOTR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0802   -0.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -4.0274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    0.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 15  1  0
  3 13  1  0
  3 18  1  0
  4 13  2  0
  5  7  1  0
  5  9  2  0
  6  9  1  0
  6 13  1  0
  7  8  2  0
  7 10  1  0
  8 14  1  0
 10 11  2  0
 10 12  1  0
 11 16  1  0
 12 17  2  0
 15 16  2  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604456

   Methyl [4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamate

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: 266.30

Molecular Weight (Monoisotopic): 266.0525

AlogP: 3.44

#Rotatable Bonds: 2

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.18

CX Basic pKa: 1.28

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays