SID859377

ID: ALA1604354

PubChem CID: 603778

Max Phase: Preclinical

Molecular Formula: C19H15NO4

Molecular Weight: 321.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)o1

Standard InChI:  InChI=1S/C19H15NO4/c1-12-11-16(17(24-12)13-5-3-2-4-6-13)18(21)20-15-9-7-14(8-10-15)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)

Standard InChI Key:  CEOBYFAOCVAIMT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.5551    0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -3.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -4.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 11  1  0
  2  8  2  0
  3 23  2  0
  4 23  1  0
  5  8  1  0
  5 12  1  0
  6  7  2  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  9 13  2  0
  9 14  1  0
 10 11  2  0
 11 18  1  0
 12 16  2  0
 12 17  1  0
 13 21  1  0
 14 22  2  0
 15 19  2  0
 15 20  1  0
 15 23  1  0
 16 19  1  0
 17 20  2  0
 21 24  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604354

   4-[(5-Methyl-2-phenyl-furan-3-carbonyl)-amino]-benzoic acid

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: 321.33

Molecular Weight (Monoisotopic): 321.1001

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 79.54

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays