3-(5,8-dimethoxy-1,4-dioxo-1,4-dihydronaphthalen-2-ylthio)propanoic acid

ID: ALA4517265

Chembl Id: CHEMBL4517265

Cas Number: 1227401-27-5

PubChem CID: 46218884

Max Phase: Preclinical

Molecular Formula: C15H14O6S

Molecular Weight: 322.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c2c1C(=O)C=C(SCCC(=O)O)C2=O

Standard InChI:  InChI=1S/C15H14O6S/c1-20-9-3-4-10(21-2)14-13(9)8(16)7-11(15(14)19)22-6-5-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)

Standard InChI Key:  DIIRLGMLDOPLPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517265

   3-(5,8-Dimethoxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.34

Molecular Weight (Monoisotopic): 322.0511

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 89.90

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.12

CX Basic pKa: ┄

CX LogP: 1.17

CX LogD: -2.29

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: 0.51

References

1. Schepetkin IA, Karpenko AS, Khlebnikov AI, Shibinska MO, Levandovskiy IA, Kirpotina LN, Danilenko NV, Quinn MT..  (2019)  Synthesis, anticancer activity, and molecular modeling of 1,4-naphthoquinones that inhibit MKK7 and Cdc25.,  183  [PMID:31563013] [10.1016/j.ejmech.2019.111719]

Source

Source(1):

• Scientific Literature