10-Thia-1,3a-diaza-pentaleno[1,2-b]naphthalene-4,9-dione

ID: ALA11327

Chembl Id: CHEMBL11327

PubChem CID: 15955832

Max Phase: Preclinical

Molecular Formula: C13H6N2O2S

Molecular Weight: 254.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1sc1nccn21

Standard InChI:  InChI=1S/C13H6N2O2S/c16-10-7-3-1-2-4-8(7)11(17)12-9(10)15-6-5-14-13(15)18-12/h1-6H

Standard InChI Key:  YBHWOUUQQYMEID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11327

   Imidazo[2,1-b]naphtho[2,3-d]thiazole-5,10-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: 254.27

Molecular Weight (Monoisotopic): 254.0150

AlogP: 2.17

#Rotatable Bonds: ┄

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.75

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: -0.66

References

1. Tandon VK, Chhor RB, Singh RV, Rai S, Yadav DB..  (2004)  Design, synthesis and evaluation of novel 1,4-naphthoquinone derivatives as antifungal and anticancer agents.,  14  (5): [PMID:14980639] [10.1016/j.bmcl.2004.01.002]

2. Tandon VK, Yadav DB, Singh RV, Chaturvedi AK, Shukla PK..  (2005)  Synthesis and biological evaluation of novel (L)-alpha-amino acid methyl ester, heteroalkyl, and aryl substituted 1,4-naphthoquinone derivatives as antifungal and antibacterial agents.,  15  (23): [PMID:16202590] [10.1016/j.bmcl.2005.08.032]

Source

Source(1):

• Scientific Literature