BAY_827

ID: ALA4522773

PubChem CID: 155543618

Max Phase: Preclinical

Molecular Formula: C22H16ClN5

Molecular Weight: 385.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1

Standard InChI:  InChI=1S/C22H16ClN5/c1-12-18(10-24)21(15-5-8-20-17(9-15)13(2)27-28-20)19(11-25)22(26-12)14-3-6-16(23)7-4-14/h3-9,21,26H,1-2H3,(H,27,28)/t21-/m1/s1

Standard InChI Key:  BGQYHBPBRKOJMZ-OAQYLSRUSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  1  0  0  0  0  0999 V2000
    1.6413   -4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -2.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -2.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -6.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    3.2087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  6  1  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
  2 16  1  0
  4 17  1  0
  1 18  1  0
  5 19  1  0
 18 20  3  0
 19 21  3  0
 13 22  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522773

   BAY-827

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: 385.86

Molecular Weight (Monoisotopic): 385.1094

AlogP: 4.94

#Rotatable Bonds: 2

Polar Surface Area: 88.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.26

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-474,  [10.6019/CHEMBL4507263]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt