SID17402883

ID: ALA1415221

Cas Number: 343375-87-1

PubChem CID: 1482495

Max Phase: Preclinical

Molecular Formula: C14H13N3OS2

Molecular Weight: 303.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(S)nnc1-c1sccc1OCc1ccccc1

Standard InChI:  InChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)

Standard InChI Key:  SKYWRIUZQXTRGB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.8744   -3.4800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -2.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -4.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -4.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2 10  1  0
  3  9  1  0
  3 14  1  0
  4  7  1  0
  4 10  1  0
  4 13  1  0
  5  6  1  0
  5  7  2  0
  6 10  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1415221

   5-[3-(benzyloxy)-2-thienyl]-4-methyl-4H-1,2,4-triazol-3-ylhydrosulfide

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: 303.41

Molecular Weight (Monoisotopic): 303.0500

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.66

CX Basic pKa: 0.81

CX LogP: 3.26

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays