7-(ethylthio)-2-(2-fluorophenyl)-4H-pyrimido[4,5-d][1,3]oxazin-4-one

ID: ALA4218188

PubChem CID: 9882885

Max Phase: Preclinical

Molecular Formula: C14H10FN3O2S

Molecular Weight: 303.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCSc1ncc2c(=O)oc(-c3ccccc3F)nc2n1

Standard InChI:  InChI=1S/C14H10FN3O2S/c1-2-21-14-16-7-9-11(18-14)17-12(20-13(9)19)8-5-3-4-6-10(8)15/h3-7H,2H2,1H3

Standard InChI Key:  WHVYNHOIUDTTTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   31.3862  -15.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3850  -16.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0931  -16.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0913  -14.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7999  -15.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7987  -16.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5088  -16.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2246  -16.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2258  -15.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5112  -14.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5112  -14.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9273  -16.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9237  -17.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6294  -17.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3392  -17.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3389  -16.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6326  -16.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6327  -15.2980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6770  -16.5148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9696  -16.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2616  -16.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
  8 12  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4218188

   7-Ethylsulfanyl-2-(2-fluorophenyl)pyrimido[4,5-d][1,3]oxazin-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: 303.32

Molecular Weight (Monoisotopic): 303.0478

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 68.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.03

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -1.78

References

1. Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C..  (2018)  The selectivity and bioavailability improvement of novel oral anticoagulants: An overview.,  146  [PMID:29407959] [10.1016/j.ejmech.2018.01.067]

Source

Source(1):

• Scientific Literature