3-(4-(4-chlorobenzyloxy)phenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-1(3H)-thione

ID: ALA2268927

PubChem CID: 76330434

Max Phase: Preclinical

Molecular Formula: C19H18ClN3OS2

Molecular Weight: 403.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1s/c(=N\c2ccc(OCc3ccc(Cl)cc3)cc2)n2n1CCCC2

Standard InChI:  InChI=1S/C19H18ClN3OS2/c20-15-5-3-14(4-6-15)13-24-17-9-7-16(8-10-17)21-18-22-11-1-2-12-23(22)19(25)26-18/h3-10H,1-2,11-13H2/b21-18-

Standard InChI Key:  JYSBLYQJTYLHGK-UZYVYHOESA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   29.6129   -4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6129   -4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3181   -5.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3181   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0234   -4.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0234   -4.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8015   -5.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2826   -4.5364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.8016   -3.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0542   -3.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0540   -5.9756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.8535   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4003   -3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1990   -3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4522   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9007   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1040   -2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2513   -2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7989   -3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5981   -2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1420   -3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9404   -3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1926   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6402   -1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8438   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9915   -2.3462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268927

   1-[4-[(4-Chlorophenyl)methoxy]phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione

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: 403.96

Molecular Weight (Monoisotopic): 403.0580

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 31.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.19

CX LogP: 5.88

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.26

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature