BAY_940

ID: ALA5016886

PubChem CID: 70818123

Max Phase: Preclinical

Molecular Formula: C22H20N4O

Molecular Weight: 356.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1

Standard InChI:  InChI=1S/C22H20N4O/c23-22(12-4-13-22)17-9-7-15(8-10-17)19-20(16-5-2-1-3-6-16)26-21(25-19)18(27)11-14-24-26/h1-3,5-11,14,27H,4,12-13,23H2

Standard InChI Key:  DSWFCCRSSVVRIR-UHFFFAOYSA-N

Molfile:  

C22H20N4O
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   13.5745   -5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5745   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1895   -8.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7905   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7905   -5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1855   -4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   -4.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8283   -2.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6460   -3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2442   -4.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   -6.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7696  -10.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512  -10.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335  -10.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629  -12.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218  -12.2782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842  -11.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801  -11.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1894  -12.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7082  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9223  -14.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009  -13.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -7.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  7  5  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  7 10  1  0
  7 11  1  0
  2 12  1  0
 13 12  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 20  1  0
 13 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 17 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5016886

   US9604989, Example 32

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: 356.43

Molecular Weight (Monoisotopic): 356.1637

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 76.44

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 9.53

CX LogP: 3.50

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.42

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY1125976,  [10.6019/CHEMBL4879553]

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

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

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library