SID24272039

ID: ALA1604498

PubChem CID: 1363682

Max Phase: Preclinical

Molecular Formula: C23H16FNO3

Molecular Weight: 373.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2ccc(F)cc2)ccc1-c1cc2ccccc2oc1=O

Standard InChI:  InChI=1S/C23H16FNO3/c1-14-12-18(25-22(26)15-6-8-17(24)9-7-15)10-11-19(14)20-13-16-4-2-3-5-21(16)28-23(20)27/h2-13H,1H3,(H,25,26)

Standard InChI Key:  DSIAOSHOVXSHMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.6050   -4.2341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -1.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -2.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  2  8  1  0
  2 10  1  0
  3  8  2  0
  4 19  2  0
  5 14  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  6 11  2  0
  7 12  2  0
  7 13  1  0
  9 10  2  0
  9 11  1  0
  9 17  1  0
 10 18  1  0
 12 15  1  0
 12 22  1  0
 13 16  2  0
 14 15  2  0
 14 16  1  0
 17 21  2  0
 18 23  2  0
 19 20  1  0
 20 24  2  0
 20 25  1  0
 21 23  1  0
 24 27  1  0
 25 28  2  0
 26 27  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604498

   4-fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide

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: 373.38

Molecular Weight (Monoisotopic): 373.1114

AlogP: 5.16

#Rotatable Bonds: 3

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays