SID24272237

ID: ALA1604392

PubChem CID: 135419107

Max Phase: Preclinical

Molecular Formula: C23H16N2O4

Molecular Weight: 384.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2c(/C=C\c3ccc(O)cc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C23H16N2O4/c26-18-12-5-15(6-13-18)7-14-21-24-20-4-2-1-3-19(20)22(27)25(21)17-10-8-16(9-11-17)23(28)29/h1-14,26H,(H,28,29)/b14-7-

Standard InChI Key:  MDOFFYPSLKIDGH-AUWJEWJLSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9287   -3.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -3.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -4.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -2.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -1.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -2.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -3.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -2.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -3.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2 24  2  0
  3 24  1  0
  4 27  1  0
  5  7  1  0
  5  9  1  0
  5 11  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 10 16  1  0
 11 14  2  0
 11 15  1  0
 12 20  2  0
 13 22  2  0
 14 18  1  0
 15 19  2  0
 16 21  2  0
 17 18  2  0
 17 19  1  0
 17 24  1  0
 20 21  1  0
 22 23  1  0
 23 25  2  0
 23 26  1  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604392

   ---

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: 384.39

Molecular Weight (Monoisotopic): 384.1110

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: 0.73

CX LogP: 4.37

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays