3-((3,6-dimethylhepta-2,5-dien-1-yl)oxy)-1-hydroxy-9H-xanthen-9-one

ID: ALA5270148

Chembl Id: CHEMBL5270148

Max Phase: Preclinical

Molecular Formula: C22H22O4

Molecular Weight: 350.41

Names and Identifiers

Canonical SMILES:  CC(C)=CC/C(C)=C/COc1cc(O)c2c(=O)c3ccccc3oc2c1

Standard InChI:  InChI=1S/C22H22O4/c1-14(2)8-9-15(3)10-11-25-16-12-18(23)21-20(13-16)26-19-7-5-4-6-17(19)22(21)24/h4-8,10,12-13,23H,9,11H2,1-3H3/b15-10+

Standard InChI Key:  UAXFCSJOJOVFBQ-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA5270148

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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: 350.41

Molecular Weight (Monoisotopic): 350.1518

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.33

CX Basic pKa:

CX LogP: 5.72

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: 1.50

References

1. Santos CMM, Freitas M, Fernandes E..  (2018)  A comprehensive review on xanthone derivatives as α-glucosidase inhibitors.,  157  [PMID:30282319] [10.1016/j.ejmech.2018.07.073]

Source

Source(1):

• Scientific Literature