BAY_309

ID: ALA4526351

PubChem CID: 155544007

Max Phase: Preclinical

Molecular Formula: C24H18F5N5OS

Molecular Weight: 519.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1

Standard InChI:  InChI=1S/C24H18F5N5OS/c1-16-10-19(31-24(35)17-4-2-6-21(12-17)36(25,26,27,28)29)13-20(11-16)33-8-9-34-23(33)14-22(32-34)18-5-3-7-30-15-18/h2-15H,1H3,(H,31,35)

Standard InChI Key:  MOONEVNPHKFNGV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  -11.0034   -4.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339   -4.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6972   -3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1297   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4992   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584   -5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1131   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -3.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2175    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3175    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.4688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    1.2565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    2.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    3.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    3.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    2.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 31 33  1  0
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 27 31  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
  6  1  1  0
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  9 10  1  0
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  9 12  1  0
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 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  2  0
 19 30  1  0
 17 21  1  0
 31 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526351

   BAY-309

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: 519.50

Molecular Weight (Monoisotopic): 519.1152

AlogP: 7.41

#Rotatable Bonds: 5

Polar Surface Area: 64.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.17

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.61

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-826,  [10.6019/CHEMBL4507270]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

4. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

5. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

6. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(3):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library