Methyl 5,7-dichloro-2,3,8-trihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate

ID: ALA5282953

Chembl Id: CHEMBL5282953

Max Phase: Preclinical

Molecular Formula: C16H10Cl2O7

Molecular Weight: 385.16

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(O)c(O)cc2oc3c(Cl)c(C)c(Cl)c(O)c3c(=O)c12

Standard InChI:  InChI=1S/C16H10Cl2O7/c1-4-10(17)14(22)9-13(21)7-6(25-15(9)11(4)18)3-5(19)12(20)8(7)16(23)24-2/h3,19-20,22H,1-2H3

Standard InChI Key:  FSLHHSPNMZXVAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282953

   ---

Molecule Features

Natural Product: Yes

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: 385.16

Molecular Weight (Monoisotopic): 383.9804

AlogP: 3.46

#Rotatable Bonds: 1

Polar Surface Area: 117.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.56

CX Basic pKa:

CX LogP: 5.07

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: 1.34

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