5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromene-3,4-dione

ID: ALA198468

Chembl Id: CHEMBL198468

PubChem CID: 6419772

Max Phase: Preclinical

Molecular Formula: C15H10O8

Molecular Weight: 318.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21

Standard InChI:  InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,15-20H

Standard InChI Key:  OMXQTMJPGOSGPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA198468

   5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,4-dione

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: 318.24

Molecular Weight (Monoisotopic): 318.0376

AlogP: 1.10

#Rotatable Bonds: 1

Polar Surface Area: 144.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.57

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: 1.58

References

1. Bullock AN, Debreczeni JE, Fedorov OY, Nelson A, Marsden BD, Knapp S..  (2005)  Structural basis of inhibitor specificity of the human protooncogene proviral insertion site in moloney murine leukemia virus (PIM-1) kinase.,  48  (24): [PMID:16302800] [10.1021/jm0504858]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays