3-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-propionic acid

ID: ALA11596

Chembl Id: CHEMBL11596

PubChem CID: 137628814

Max Phase: Preclinical

Molecular Formula: C13H10O6S

Molecular Weight: 294.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCSC1=CC(=O)c2c(O)ccc(O)c2C1=O

Standard InChI:  InChI=1S/C13H10O6S/c14-6-1-2-7(15)12-11(6)8(16)5-9(13(12)19)20-4-3-10(17)18/h1-2,5,14-15H,3-4H2,(H,17,18)

Standard InChI Key:  MBOZOMSQBFFOGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11596

   ---

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: 294.28

Molecular Weight (Monoisotopic): 294.0198

AlogP: 1.57

#Rotatable Bonds: 4

Polar Surface Area: 111.90

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.18

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 0.74

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, Singh RV, Yadav DB..  (2004)  Synthesis and evaluation of novel 1,4-naphthoquinone derivatives as antiviral, antifungal and anticancer agents.,  14  (11): [PMID:15125956] [10.1016/j.bmcl.2004.03.047]

Source

Source(1):

• Scientific Literature