5-Chloro-8-hydroxy-10-thia-1,3a-diaza-pentaleno[1,2-b]naphthalene-4,9-dione

ID: ALA11354

Chembl Id: CHEMBL11354

PubChem CID: 44267328

Max Phase: Preclinical

Molecular Formula: C13H5ClN2O3S

Molecular Weight: 304.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2sc3nccn3c2C(=O)c2c(Cl)ccc(O)c21

Standard InChI:  InChI=1S/C13H5ClN2O3S/c14-5-1-2-6(17)8-7(5)10(18)9-12(11(8)19)20-13-15-3-4-16(9)13/h1-4,17H

Standard InChI Key:  GKLGOIBKAKCKDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11354

   7-Chloro-4-hydroxy-16-thia-11,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,12,14-hexaene-2,9-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: 304.71

Molecular Weight (Monoisotopic): 303.9709

AlogP: 2.53

#Rotatable Bonds: ┄

Polar Surface Area: 71.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: 3.72

CX LogP: 2.74

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -0.44

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]

Source

Source(1):

• Scientific Literature