Seriniquinone

ID: ALA4438542

Chembl Id: CHEMBL4438542

Cas Number: 22200-69-7

PubChem CID: 15154132

Max Phase: Preclinical

Molecular Formula: C20H8O4S

Molecular Weight: 344.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12

Standard InChI:  InChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H

Standard InChI Key:  PWUWIMAXHCTYJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438542

   Seriniquinone

Molecule Features

Natural Product: Yes

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: 344.35

Molecular Weight (Monoisotopic): 344.0143

AlogP: 2.68

#Rotatable Bonds: ┄

Polar Surface Area: 68.28

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: 0.00

References

1. Hammons JC, Trzoss L, Jimenez PC, Hirata AS, Costa-Lotufo LV, La Clair JJ, Fenical W..  (2019)  Advance of Seriniquinone Analogues as Melanoma Agents.,  10  (2): [PMID:30783501] [10.1021/acsmedchemlett.8b00391]

2.  (2016)  Seriniquinones, melanoma-specific anticancer agents, 

3. Nagao H, Ninomiya M, Sugiyama H, Itabashi A, Uno K, Tanaka K, Koketsu M..  (2022)  Comparative analysis of p-terphenylquinone and seriniquinone derivatives as reactive oxygen species-modulating agents.,  76  [PMID:36126897] [10.1016/j.bmcl.2022.128992]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data