5-((5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-6-oxo-2H,6H-pyrano[3,2-b]xanthen-9-yl)oxy)pentanoic Acid

ID: ALA4567905

PubChem CID: 149744413

Max Phase: Preclinical

Molecular Formula: C29H32O8

Molecular Weight: 508.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(OCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4

Standard InChI:  InChI=1S/C29H32O8/c1-16(2)9-10-18-24-20(15-22(28(18)34-5)35-13-7-6-8-23(30)31)36-21-14-19-17(11-12-29(3,4)37-19)26(32)25(21)27(24)33/h9,11-12,14-15,32H,6-8,10,13H2,1-5H3,(H,30,31)

Standard InChI Key:  BBWQCGSWHGDZQR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567905

   ---

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: 508.57

Molecular Weight (Monoisotopic): 508.2097

AlogP: 5.99

#Rotatable Bonds: 9

Polar Surface Area: 115.43

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.21

CX Basic pKa: ┄

CX LogP: 6.07

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: 2.21

References

1. Liang J, Huang YY, Zhou Q, Gao Y, Li Z, Wu D, Yu S, Guo L, Chen Z, Huang L, Liang SH, He X, Wu R, Luo HB..  (2020)  Discovery and Optimization of α-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.,  63  (6): [PMID:32115956] [10.1021/acs.jmedchem.0c00060]

Source

Source(1):

• Scientific Literature