Al11

ID: ALA4543737

PubChem CID: 155552436

Max Phase: Preclinical

Molecular Formula: C21H16ClFN4O2

Molecular Weight: 410.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21

Standard InChI:  InChI=1S/C21H16ClFN4O2/c1-12-10-25-16(14-8-13(22)6-7-15(14)23)9-19(12)27-18-5-3-2-4-17(18)26(21(27)29)11-20(24)28/h2-10H,11H2,1H3,(H2,24,28)

Standard InChI Key:  OMOALODDFNHOCM-UHFFFAOYSA-N

Molfile:  

C21H16ClFN4O2
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.6572  -23.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572  -25.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539  -26.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1127  -25.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1127  -23.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539  -22.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9098  -26.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9098  -28.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5686  -29.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3653  -28.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3653  -26.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5686  -25.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5686  -23.3254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5686  -31.2541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9983  -26.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983  -28.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630  -28.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574  -27.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630  -25.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102  -23.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841  -27.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163  -29.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811  -29.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841  -30.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485  -30.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690  -32.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041  -31.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5189  -29.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9983  -22.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  1  0
 15 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
  1 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543737

   Al11

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: 410.84

Molecular Weight (Monoisotopic): 410.0946

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 82.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. SGC Frankfurt.  (2021)  Data for DCP probe TP-008,  [10.6019/CHEMBL4507308]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt