BAY-153

ID: ALA5303452

Max Phase: Preclinical

Molecular Formula: C32H42F5NO3S

Molecular Weight: 615.75

Names and Identifiers

Canonical SMILES:  CN(CCCCCCC1=C(c2cc(F)cc(F)c2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F

Standard InChI:  InChI=1S/C32H42F5NO3S/c1-38(17-6-7-18-42(40,41)19-9-15-32(35,36)37)16-5-3-2-4-11-31-29(25-20-26(33)23-27(34)21-25)12-8-10-24-22-28(39)13-14-30(24)31/h13-14,20-23,39H,2-12,15-19H2,1H3

Standard InChI Key:  DUHCNBPVLQWFSY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.1168    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    1.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -2.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -4.8241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6046    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1657    0.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7705    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0448   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8017   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5585   -3.2818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900   -2.7367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0133   -2.2503    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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 28  9  1  0
 18 11  1  0
 28 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5303452

   ---

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: 615.75

Molecular Weight (Monoisotopic): 615.2806

AlogP: 8.34

#Rotatable Bonds: 16

Polar Surface Area: 57.61

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.25

CX Basic pKa: 8.63

CX LogP: 7.29

CX LogD: 6.33

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.20

References

1. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

2. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(1):

• EUbOPEN Chemogenomic Library