NA

ID: ALA4167533

PubChem CID: 10992857

Max Phase: Preclinical

Molecular Formula: C16H20N6O2S2

Molecular Weight: 392.51

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1

Standard InChI:  InChI=1S/C16H20N6O2S2/c17-26(23,24)21-12-3-7-22(8-4-12)10-11-1-2-14-13(9-11)20-15-16(25-14)19-6-5-18-15/h1-2,5-6,9,12,21H,3-4,7-8,10H2,(H,18,20)(H2,17,23,24)

Standard InChI Key:  BFNRCVFYTIAFOT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   35.3944  -23.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5698  -23.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9821  -24.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1457  -21.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1446  -22.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8590  -22.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8572  -21.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5722  -21.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5711  -22.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2837  -22.6595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.2860  -21.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9984  -21.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0014  -22.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7215  -22.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4392  -22.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4321  -21.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7113  -20.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4315  -21.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7175  -21.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0053  -21.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2935  -21.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2894  -22.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0035  -22.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7215  -22.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5739  -22.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8554  -23.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 13  1  0
 12 11  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
  4 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25  2  1  0
  2 26  1  0
M  END

Associated Targets(Human)

ICAM1 Tchem Intercellular adhesion molecule-1 (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 392.51Molecular Weight (Monoisotopic): 392.1089AlogP: 1.44#Rotatable Bonds: 4
Polar Surface Area: 113.24Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 11.15CX Basic pKa: 7.18CX LogP: 0.39CX LogD: 0.19
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.62Np Likeness Score: -1.47

References

1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E..  (2017)  Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties.,  138  [PMID:28734245] [10.1016/j.ejmech.2017.07.009]

Source