BAY-504

ID: ALA5303439

Max Phase: Preclinical

Molecular Formula: C28H30FN5O2

Molecular Weight: 487.58

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cn3nc(C(=O)NC4(c5ccc(F)cc5)CN(C)C4)c(C(C)C)c3c(=O)[nH]2)cc1C

Standard InChI:  InChI=1S/C28H30FN5O2/c1-16(2)23-24(26(35)31-28(14-33(5)15-28)20-8-10-21(29)11-9-20)32-34-13-22(30-27(36)25(23)34)19-7-6-17(3)18(4)12-19/h6-13,16H,14-15H2,1-5H3,(H,30,36)(H,31,35)

Standard InChI Key:  SELMNZKEJZAXLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0079    4.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8114    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6236    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 35  2  1  0
 33  6  1  0
 30  8  1  0
 25 14  1  0
 21 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5303439

   ---

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: 487.58

Molecular Weight (Monoisotopic): 487.2384

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 82.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.10

CX Basic pKa: 5.73

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.07

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