ID: ALA378951

Max Phase: Preclinical

Molecular Formula: C15H13F3N6O3S5

Molecular Weight: 542.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NC1=NCCN1C(=S)SN1CCn2c1nsc2=S)c1cccc(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C15H13F3N6O3S5/c16-15(17,18)27-9-2-1-3-10(8-9)32(25,26)21-11-19-4-5-22(11)14(29)31-24-7-6-23-12(24)20-30-13(23)28/h1-3,8H,4-7H2,(H,19,21)

Standard InChI Key:  UWEMRDAZSRCRSC-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: 542.64

Molecular Weight (Monoisotopic): 541.9605

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 92.06

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 1.50

CX LogP: 5.20

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.72

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