4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid

ID: ALA5276821

Chembl Id: CHEMBL5276821

Max Phase: Preclinical

Molecular Formula: C17H12O8

Molecular Weight: 344.28

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)O)c2c(c1C)OC(=O)c1ccc(O)c(C=O)c1O2

Standard InChI:  InChI=1S/C17H12O8/c1-7-12(23-2)5-9(16(20)21)15-13(7)25-17(22)8-3-4-11(19)10(6-18)14(8)24-15/h3-6,19H,1-2H3,(H,20,21)

Standard InChI Key:  MWHVFRJRBAIOLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276821

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.28

Molecular Weight (Monoisotopic): 344.0532

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 119.36

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.33

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 1.05

References

1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM..  (2021)  Targeting Small GTPases and Their Prenylation in Diabetes Mellitus.,  64  (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410]

Source

Source(1):

• Scientific Literature