SID56373836

ID: ALA1731605

PubChem CID: 2553264

Max Phase: Preclinical

Molecular Formula: C23H17ClN2O4

Molecular Weight: 420.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H17ClN2O4/c24-16-9-7-15(8-10-16)13-25-22(27)14-30-23(28)18-12-20(21-6-3-11-29-21)26-19-5-2-1-4-17(18)19/h1-12H,13-14H2,(H,25,27)

Standard InChI Key:  JADGLVYNRHIESM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.2282   -0.5781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    1.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0
  2 13  1  0
  2 20  1  0
  3 14  1  0
  3 22  1  0
  4 14  2  0
  5 23  2  0
  6 10  2  0
  6 11  1  0
  7 23  1  0
  7 25  1  0
  8  9  2  0
  8 10  1  0
  8 15  1  0
  9 12  1  0
  9 14  1  0
 10 16  1  0
 11 12  2  0
 11 13  1  0
 13 17  2  0
 15 18  2  0
 16 19  2  0
 17 21  1  0
 18 19  1  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 26 29  1  0
 27 30  2  0
 28 29  2  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1731605

   [2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

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: 420.85

Molecular Weight (Monoisotopic): 420.0877

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.28

CX Basic pKa: 0.34

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays