C0225217

ID: ALA4594211

Cas Number: 1040655-33-1

PubChem CID: 44117298

Max Phase: Preclinical

Molecular Formula: C22H20ClN5O4S

Molecular Weight: 485.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1OC

Standard InChI:  InChI=1S/C22H20ClN5O4S/c1-31-17-8-7-16(11-18(17)32-2)24-20(29)12-27-22(30)28-19(25-27)9-10-21(26-28)33-13-14-3-5-15(23)6-4-14/h3-11H,12-13H2,1-2H3,(H,24,29)

Standard InChI Key:  ACHDQBSYBMZHBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -5.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443   -5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5815   -5.8123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2857    4.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    5.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    6.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    6.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 10  2  0
 13 14  1  0
  5 15  2  3
 15  1  1  0
  2 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 22  1  0
 25 30  1  0
 30 31  1  0
 17 32  1  0
 32  1  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4594211

   2-(6-((4-chlorobenzyl)thio)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)-N-(3,4-dimethoxyphenyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.95

Molecular Weight (Monoisotopic): 485.0925

AlogP: 3.49

#Rotatable Bonds: 8

Polar Surface Area: 99.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -2.09

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Karazin Kharkiv National University (Ukraine) compounds,  [10.6019/CHEMBL4513146]

Source

Source(1):

• CO-ADD antimicrobial screening data