BAY_0361

ID: ALA4802048

PubChem CID: 162677480

Max Phase: Preclinical

Molecular Formula: C26H21FN4O2

Molecular Weight: 440.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O

Standard InChI:  InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m0/s1

Standard InChI Key:  DVIVLYHDLNAXAT-NRFANRHFSA-N

Molfile:  

C26H21FN4O2
     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    4.5948  -25.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985  -24.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969  -25.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969  -27.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020  -27.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948  -27.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8068  -27.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2047  -27.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2047  -25.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968  -24.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968  -23.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947  -22.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947  -20.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925  -19.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968  -19.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925  -23.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904  -22.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033  -24.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0054  -23.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6069  -27.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0093  -27.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4065  -27.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4065  -29.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128  -30.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6069  -29.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8086  -30.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2111  -29.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082  -30.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082  -31.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2146  -32.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8086  -31.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0104  -29.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2111  -27.8610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 10  1  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
  9 18  1  0
 18 19  3  0
  8 20  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 20 25  1  0
 23 26  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 26 31  1  0
 28 32  1  0
 27 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4802048

   BAY-0361

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: 440.48

Molecular Weight (Monoisotopic): 440.1649

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 98.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.87

CX Basic pKa: 2.02

CX LogP: 4.60

CX LogD: 1.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.82

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-091,  [10.6019/CHEMBL4800729]

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