Purpurogallin-4-carboxylic acid

ID: ALA4522623

Chembl Id: CHEMBL4522623

PubChem CID: 137628491

Max Phase: Preclinical

Molecular Formula: C12H8O7

Molecular Weight: 264.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(O)c(=O)c2c(O)c(O)c(O)cc2c1

Standard InChI:  InChI=1S/C12H8O7/c13-6-3-5(12(18)19)1-4-2-7(14)10(16)11(17)8(4)9(6)15/h1-3,14,16-17H,(H,13,15)(H,18,19)

Standard InChI Key:  PJSKCCANFAFYHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4522623

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Molecule Features

Natural Product: Yes

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: 264.19

Molecular Weight (Monoisotopic): 264.0270

AlogP: 0.72

#Rotatable Bonds: 1

Polar Surface Area: 135.29

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.47

CX Basic pKa: 3.13

CX LogP: 0.61

CX LogD: -2.86

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: 1.26

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature