SID103905349

ID: ALA1975815

PubChem CID: 49830913

Max Phase: Preclinical

Molecular Formula: C19H13ClFNO2

Molecular Weight: 341.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(c2ccc(F)cc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21

Standard InChI:  InChI=1S/C19H13ClFNO2/c20-12-3-6-14-15(9-12)22-16-7-11(8-17(23)18(16)19(14)24)10-1-4-13(21)5-2-10/h1-6,9,11H,7-8H2,(H,22,24)

Standard InChI Key:  UCNGSKHMBNVWNA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2 24  1  0
  3  8  2  0
  4 11  2  0
  5  7  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  6 11  1  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
  9 15  2  0
 10 16  2  0
 11 14  1  0
 12 13  1  0
 12 14  1  0
 12 17  1  0
 15 19  1  0
 16 18  1  0
 17 20  2  0
 17 21  1  0
 18 19  2  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1975815

   6-Chloro-3-(4-fluorophenyl)-2,3,4,10-tetrahydroacridine-1,9-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.77

Molecular Weight (Monoisotopic): 341.0619

AlogP: 4.23

#Rotatable Bonds: 1

Polar Surface Area: 49.93

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays