BAY-1317

ID: ALA5303383

Max Phase: Preclinical

Molecular Formula: C20H20N4O2

Molecular Weight: 348.41

Names and Identifiers

Canonical SMILES:  N[C@@H]1CCCC[C@H]1Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1

Standard InChI:  InChI=1S/C20H20N4O2/c21-14-6-2-4-8-17(14)26-20-10-9-19-22-12-15(24(19)23-20)18-11-13-5-1-3-7-16(13)25-18/h1,3,5,7,9-12,14,17H,2,4,6,8,21H2/t14-,17-/m1/s1

Standard InChI Key:  QLRAZPPSOATMKB-RHSMWYFYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.6500   -2.8579    0.0000 N   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   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    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
    0.4125   -2.1434    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   -0.7145    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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -2.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   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
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
  7  2  1  0
 26  9  2  0
 25 12  1  0
 24 16  1  0
 23 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5303383

   ---

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: 348.41

Molecular Weight (Monoisotopic): 348.1586

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 78.58

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 3.35

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.75

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