SID3717736

ID: ALA1332371

PubChem CID: 2367151

Max Phase: Preclinical

Molecular Formula: C15H10N2OS2

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2oc(SCc3nc4ccccc4s3)nc2c1

Standard InChI:  InChI=1S/C15H10N2OS2/c1-3-7-12-10(5-1)17-15(18-12)19-9-14-16-11-6-2-4-8-13(11)20-14/h1-8H,9H2

Standard InChI Key:  TWNXLKOZGNCMOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.9313    0.6885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.6934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -0.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3  8  1  0
  3 11  1  0
  4  7  1  0
  4 10  2  0
  5  9  1  0
  5 11  2  0
  6  7  1  0
  6 13  2  0
  7 14  2  0
  8  9  1  0
  8 15  2  0
  9 16  2  0
 10 12  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 18  2  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1332371

   2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3-benzoxazole

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: 298.39

Molecular Weight (Monoisotopic): 298.0235

AlogP: 4.73

#Rotatable Bonds: 3

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.68

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays