SID3717282

ID: ALA1508508

PubChem CID: 2357360

Max Phase: Preclinical

Molecular Formula: C21H16N2O4S

Molecular Weight: 392.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1

Standard InChI:  InChI=1S/C21H16N2O4S/c24-20(22-12-14-5-3-9-26-14)13-27-21(25)16-11-18(19-8-4-10-28-19)23-17-7-2-1-6-15(16)17/h1-11H,12-13H2,(H,22,24)

Standard InChI Key:  WQQYCITXQBFPTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.0195   -0.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    1.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    3.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    1.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 20  1  0
  2 14  1  0
  2 22  1  0
  3 14  2  0
  4 24  1  0
  4 27  1  0
  5 23  2  0
  6 10  1  0
  6 11  2  0
  7 23  1  0
  7 25  1  0
  8  9  1  0
  8 10  1  0
  8 15  2  0
  9 12  2  0
  9 14  1  0
 10 16  2  0
 11 12  1  0
 11 13  1  0
 13 17  2  0
 15 18  1  0
 16 19  1  0
 17 21  1  0
 18 19  2  0
 20 21  2  0
 22 23  1  0
 24 25  1  0
 24 26  2  0
 26 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1508508

   [2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-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: 392.44

Molecular Weight (Monoisotopic): 392.0831

AlogP: 4.03

#Rotatable Bonds: 6

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.41

CX Basic pKa: 1.15

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -2.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays