SID104224158

ID: ALA3186918

PubChem CID: 49852962

Max Phase: Preclinical

Molecular Formula: C21H14ClN5O2S

Molecular Weight: 435.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1

Standard InChI:  InChI=1S/C21H14ClN5O2S/c1-12-5-6-14(20-26-27-11-23-25-21(27)30-20)10-16(12)24-19(28)18-8-7-17(29-18)13-3-2-4-15(22)9-13/h2-11H,1H3,(H,24,28)

Standard InChI Key:  VCLZTVGTRBGAPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.1948    0.7603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    7.1889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    5.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    6.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    5.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    7.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    5.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    6.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    5.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    5.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    4.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0
  2 10  1  0
  2 11  1  0
  3 16  1  0
  3 19  1  0
  4 20  2  0
  5  6  1  0
  5 11  1  0
  5 15  1  0
  6 10  2  0
  7  9  1  0
  7 11  2  0
  8 13  1  0
  8 20  1  0
  9 15  2  0
 10 12  1  0
 12 14  1  0
 12 18  2  0
 13 14  2  0
 13 17  1  0
 16 20  1  0
 16 23  2  0
 17 21  2  0
 17 27  1  0
 18 21  1  0
 19 22  1  0
 19 24  2  0
 22 25  2  0
 22 26  1  0
 23 24  1  0
 25 28  1  0
 26 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3186918

   5-(3-chlorophenyl)-N-[2-methyl-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

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: 435.90

Molecular Weight (Monoisotopic): 435.0557

AlogP: 5.33

#Rotatable Bonds: 4

Polar Surface Area: 85.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.66

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -2.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays