SID144097581

ID: ALA2362097

PubChem CID: 47095113

Max Phase: Preclinical

Molecular Formula: C11H15N3OS

Molecular Weight: 237.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1nnc(-c2ccco2)n1C

Standard InChI:  InChI=1S/C11H15N3OS/c1-8(2)7-16-11-13-12-10(14(11)3)9-5-4-6-15-9/h4-6,8H,7H2,1-3H3

Standard InChI Key:  JBSOZHCOGFJGKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.6332   -2.2426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 13  1  0
  2  8  1  0
  2 11  1  0
  3  6  1  0
  3  7  1  0
  3 10  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 12  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362097

   3-(furan-2-yl)-4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazole

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: 237.33

Molecular Weight (Monoisotopic): 237.0936

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 43.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.48

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -2.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays