(2R,3R)-2-(3,4-dihydroxy-5-methylphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

ID: ALA5277511

Chembl Id: CHEMBL5277511

Max Phase: Preclinical

Molecular Formula: C23H20O10

Molecular Weight: 456.40

Names and Identifiers

Canonical SMILES:  Cc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O

Standard InChI:  InChI=1S/C23H20O10/c1-9-2-10(3-15(26)20(9)29)22-19(8-13-14(25)6-12(24)7-18(13)32-22)33-23(31)11-4-16(27)21(30)17(28)5-11/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1

Standard InChI Key:  FYQFGPXCVPNXLM-DENIHFKCSA-N

Alternative Forms

1. Parent:

   

   ALA5277511

   ---

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: 456.40

Molecular Weight (Monoisotopic): 456.1056

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 177.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.04

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: 1.71

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J..  (2022)  Targeting PGAM1 in cancer: An emerging therapeutic opportunity.,  244  [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

• Scientific Literature