SID57258113

ID: ALA1604142

PubChem CID: 25162210

Max Phase: Preclinical

Molecular Formula: C17H12N2O4S

Molecular Weight: 340.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)o1

Standard InChI:  InChI=1S/C17H12N2O4S/c1-10-6-7-13(23-10)16(20)19-17-18-14(11-4-2-8-21-11)15(24-17)12-5-3-9-22-12/h2-9H,1H3,(H,18,19,20)

Standard InChI Key:  UFGQUYLYUCAEBB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.8755    0.1643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    0.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    1.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 11  1  0
  2 17  1  0
  3 12  1  0
  3 19  1  0
  4 14  1  0
  4 22  1  0
  5 13  2  0
  6  9  1  0
  6 10  2  0
  7 10  1  0
  7 13  1  0
  8  9  2  0
  8 11  1  0
  9 12  1  0
 11 15  2  0
 12 16  2  0
 13 14  1  0
 14 21  2  0
 15 18  1  0
 16 20  1  0
 17 18  2  0
 19 20  2  0
 21 23  1  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604142

   N-[4,5-bis(2-furyl)thiazol-2-yl]-5-methyl-2-furamide

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: 340.36

Molecular Weight (Monoisotopic): 340.0518

AlogP: 4.82

#Rotatable Bonds: 4

Polar Surface Area: 81.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays