1',5,5',8'-Tetramethoxy-3',7-dimethyl-[2,2'-binaphthalene]-1,4-dione

ID: ALA4742098

Chembl Id: CHEMBL4742098

PubChem CID: 11796972

Max Phase: Preclinical

Molecular Formula: C26H24O6

Molecular Weight: 432.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(OC)ccc(OC)c3c1OC)C2=O

Standard InChI:  InChI=1S/C26H24O6/c1-13-9-16-23(21(10-13)31-5)18(27)12-17(25(16)28)22-14(2)11-15-19(29-3)7-8-20(30-4)24(15)26(22)32-6/h7-12H,1-6H3

Standard InChI Key:  YUNVZEWFMYFZAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742098

   5-Methoxy-7-methyl-2-(1,5,8-trimethoxy-3-methylnaphthalen-2-yl)naphthalene-1,4-dione

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: 432.47

Molecular Weight (Monoisotopic): 432.1573

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 0.96

References

1. Pullella GA,Vuong D,Lacey E,Piggott MJ.  (2020)  Total Synthesis of the Antitumor-Antitubercular 2,6'-Bijuglone Natural Product Diospyrin and Its 3,6'-Isomer.,  83  (12.0): [PMID:33314932] [10.1021/acs.jnatprod.0c00800]

Source

Source(1):

• Scientific Literature