hexyl 3,4,6-trihydroxy-2-methoxy-5-oxo-5H-benzo[7]annulene-8-carboxylate

ID: ALA3935646

Chembl Id: CHEMBL3935646

PubChem CID: 137347162

Max Phase: Preclinical

Molecular Formula: C19H22O7

Molecular Weight: 362.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1

Standard InChI:  InChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)

Standard InChI Key:  UBQFTTUFRSSOHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3935646

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 362.38

Molecular Weight (Monoisotopic): 362.1366

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: 2.92

CX LogP: 4.11

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: 0.88

References

1.  (2014)  Antagonists of the toll-like receptor 1/2 complex, 

2. Federico S,Pozzetti L,Papa A,Carullo G,Gemma S,Butini S,Campiani G,Relitti N.  (2020)  Modulation of the Innate Immune Response by Targeting Toll-like Receptors: A Perspective on Their Agonists and Antagonists.,  63  (22): [PMID:32845153] [10.1021/acs.jmedchem.0c01049]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data