ID: ALA210949

Max Phase: Preclinical

Molecular Formula: C15H16N6O3S5

Molecular Weight: 488.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(S(=O)(=O)NC2=NCCN2C(=S)SN2CCn3c2nsc3=S)c1

Standard InChI:  InChI=1S/C15H16N6O3S5/c1-24-10-3-2-4-11(9-10)29(22,23)18-12-16-5-6-19(12)15(26)28-21-8-7-20-13(21)17-27-14(20)25/h2-4,9H,5-8H2,1H3,(H,16,18)

Standard InChI Key:  QLBZXUCFNVCARB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 488.67

Molecular Weight (Monoisotopic): 487.9887

AlogP: 2.09

#Rotatable Bonds: 4

Polar Surface Area: 92.06

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa: 1.71

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.64

References

1. Saczewski J, Brzozowski Z, Saczewski F, Bednarski PJ, Liebeke M, Gdaniec M..  (2006)  Synthesis and in vitro anti-tumor activity of N-{1-[(3-thioxo-5,6-dihydroimidazo[2,1-c][1,2,4]thiadiazol-7-ylthio)thiocarbonyl]-2-imidazolidene}arylsulfonamides.,  16  (14): [PMID:16682194] [10.1016/j.bmcl.2006.04.067]

Source

Source(1):

• Scientific Literature