SID7976138

ID: ALA1412169

PubChem CID: 602926

Max Phase: Preclinical

Molecular Formula: C15H16O5S

Molecular Weight: 308.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1

Standard InChI:  InChI=1S/C15H16O5S/c1-8(16)14-10(3)19-9(2)12(14)7-21-6-11-4-5-13(20-11)15(17)18/h4-5H,6-7H2,1-3H3,(H,17,18)

Standard InChI Key:  BANBAKFJZYPYHY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.2038   -1.6713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -3.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 15  1  0
  2  9  1  0
  2 10  1  0
  3 13  1  0
  3 14  1  0
  4 11  2  0
  5 20  2  0
  6 20  1  0
  7  8  1  0
  7  9  2  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 18  1  0
 10 19  1  0
 11 21  1  0
 13 15  1  0
 13 16  2  0
 14 17  2  0
 14 20  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1412169

   Furane-2-carboxylic acid, 5-(4-acetyl-2,5-dimethyl-3-furylmethylthiomethyl)-

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: 308.36

Molecular Weight (Monoisotopic): 308.0718

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 80.65

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.11

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• PubChem BioAssays
• University of Dundee - T. cruzi data