methyl 5-(3,6-dioxocyclohexa-1,4-dienyl)furan-2-carboxylate

ID: ALA4640116

Chembl Id: CHEMBL4640116

PubChem CID: 156014776

Max Phase: Preclinical

Molecular Formula: C12H8O5

Molecular Weight: 232.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(C2=CC(=O)C=CC2=O)o1

Standard InChI:  InChI=1S/C12H8O5/c1-16-12(15)11-5-4-10(17-11)8-6-7(13)2-3-9(8)14/h2-6H,1H3

Standard InChI Key:  XGKYLRUKVUHEFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4640116

   ---

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: 232.19

Molecular Weight (Monoisotopic): 232.0372

AlogP: 1.16

#Rotatable Bonds: 2

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: 0.33

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

2. Talukdar A, Mukherjee A, Bhattacharya D..  (2022)  Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues.,  65  (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208]

3. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

Source

Source(1):

• Scientific Literature