SID24808304

ID: ALA1721637

Cas Number: 76784-70-8

PubChem CID: 3135847

Max Phase: Preclinical

Molecular Formula: C10H11N3OS

Molecular Weight: 221.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Oc1ccccc1)c1nnc(N)s1

Standard InChI:  InChI=1S/C10H11N3OS/c1-7(9-12-13-10(11)15-9)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)

Standard InChI Key:  OYNCXTKLAZBINA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8144    0.1474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -0.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2  7  1  0
  2  9  1  0
  3  4  1  0
  3  6  2  0
  4  8  2  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9 11  2  0
  9 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1721637

   5-(1-Phenoxy-ethyl)-[1,3,4]thiadiazol-2-yl-amine

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: 221.29

Molecular Weight (Monoisotopic): 221.0623

AlogP: 2.26

#Rotatable Bonds: 3

Polar Surface Area: 61.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.07

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays