3,6,10,13-Tetrahydroxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,5,8(16),10,12-hexaene-7,14-dione

ID: ALA5219720

Chembl Id: CHEMBL5219720

PubChem CID: 135411649

Max Phase: Preclinical

Molecular Formula: C15H8O7

Molecular Weight: 300.22

Names and Identifiers

Canonical SMILES:  O=C1Cc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23

Standard InChI:  InChI=1S/C15H8O7/c16-7-2-5-10-6(3-8(17)12(5)19)15(21)22-14-11(10)4(7)1-9(18)13(14)20/h1,3,17-20H,2H2

Standard InChI Key:  KYXLHCQSLKXNMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219720

   ---

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: 300.22

Molecular Weight (Monoisotopic): 300.0270

AlogP: 1.51

#Rotatable Bonds: ┄

Polar Surface Area: 128.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.75

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.28

Np Likeness Score: 1.58

References

1. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J..  (2021)  Targeting Atg4B for cancer therapy: Chemical mediators.,  209  [PMID:33077263] [10.1016/j.ejmech.2020.112917]

Source

Source(1):

• Scientific Literature