4-(4-Chlorobenzylthio)anthra[1,2-c][1,2,5]thiadiazole-6,11-dione

ID: ALA3622216

Chembl Id: CHEMBL3622216

PubChem CID: 89872368

Max Phase: Preclinical

Molecular Formula: C21H11ClN2O2S2

Molecular Weight: 422.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(SCc1ccc(Cl)cc1)c1nsnc21

Standard InChI:  InChI=1S/C21H11ClN2O2S2/c22-12-7-5-11(6-8-12)10-27-16-9-15-17(19-18(16)23-28-24-19)21(26)14-4-2-1-3-13(14)20(15)25/h1-9H,10H2

Standard InChI Key:  VIYNJXZKCRYBGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3622216

   4-[(4-Chlorophenyl)methylsulfanyl]naphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione

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

Calculated Properties

Molecular Weight: 422.92

Molecular Weight (Monoisotopic): 421.9950

AlogP: 5.41

#Rotatable Bonds: 3

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -0.84

References

1. Lee YR, Chen TC, Lee CC, Chen CL, Ahmed Ali AA, Tikhomirov A, Guh JH, Yu DS, Huang HS..  (2015)  Ring fusion strategy for synthesis and lead optimization of sulfur-substituted anthra[1,2-c][1,2,5]thiadiazole-6,11-dione derivatives as promising scaffold of antitumor agents.,  102  [PMID:26344783] [10.1016/j.ejmech.2015.07.052]

Source

Source(1):

• Scientific Literature