ID: ALA207001

Max Phase: Preclinical

Molecular Formula: C14H13BrN6O2S5

Molecular Weight: 537.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NC1=NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C14H13BrN6O2S5/c15-9-1-3-10(4-2-9)28(22,23)18-11-16-5-6-19(11)14(25)27-21-8-7-20-12(21)17-26-13(20)24/h1-4H,5-8H2,(H,16,18)

Standard InChI Key:  OPHLBAWCOGSTNY-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: 537.54

Molecular Weight (Monoisotopic): 535.8887

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 82.83

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa: 1.64

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.60

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