(S)-2,2-bis(2,4-difluorophenyl)-4-isopropyl-1,3,2lambda4-oxazaborolidin-5-one

ID: ALA5186278

PubChem CID: 168278605

Max Phase: Preclinical

Molecular Formula: C17H16BF4NO2

Molecular Weight: 353.12

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1[NH2+][B-](c2ccc(F)cc2F)(c2ccc(F)cc2F)OC1=O

Standard InChI:  InChI=1S/C17H16BF4NO2/c1-9(2)16-17(24)25-18(23-16,12-5-3-10(19)7-14(12)21)13-6-4-11(20)8-15(13)22/h3-9,16H,23H2,1-2H3/t16-/m0/s1

Standard InChI Key:  HSYNFCMJBFKUBL-INIZCTEOSA-N

Molfile:  

 
     RDKit          2D

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    0.9366   -0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.0589    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -2.2728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.7129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.7092    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
  1  5  1  0
  2  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12  8  2  0
 13 12  1  0
 13 11  2  0
  7 14  1  0
 15 14  2  0
 16 15  1  0
 17  7  2  0
 18 17  1  0
 18 16  2  0
  3 19  1  1
 19 20  1  0
 17 21  1  0
 16 22  1  0
 19 23  1  0
  9 24  1  0
 11 25  1  0
M  CHG  2   4   1   5  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5186278

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.12

Molecular Weight (Monoisotopic): 353.1210

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM..  (2022)  Boron-Containing heterocycles as promising pharmacological agents.,  63  [PMID:35453036] [10.1016/j.bmc.2022.116748]

Source

Source(1):

• Scientific Literature