SID3714091

ID: ALA1604803

PubChem CID: 2375583

Max Phase: Preclinical

Molecular Formula: C14H10N2O4S3

Molecular Weight: 366.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(SCC(=O)c2ccco2)s1)c1ccco1

Standard InChI:  InChI=1S/C14H10N2O4S3/c17-9(11-3-1-5-19-11)7-21-13-15-16-14(23-13)22-8-10(18)12-4-2-6-20-12/h1-6H,7-8H2

Standard InChI Key:  CRLJESMQYIUYIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.3016   -0.7460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.9790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -2.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -4.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -4.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 11  1  0
  2 10  1  0
  2 16  1  0
  3 11  1  0
  3 17  1  0
  4 14  1  0
  4 20  1  0
  5 15  1  0
  5 21  1  0
  6 12  2  0
  7 13  2  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 12 14  1  0
 12 16  1  0
 13 15  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 18 22  1  0
 19 23  1  0
 20 22  2  0
 21 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604803

   1-(Furan-2-yl)-2-[[5-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

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: 366.45

Molecular Weight (Monoisotopic): 365.9803

AlogP: 3.67

#Rotatable Bonds: 8

Polar Surface Area: 86.20

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.36

CX Basic pKa: ┄

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays