beta-D-Ribopiranose Tetrakis(2,3,4-trihydroxybenzoate)

ID: ALA4570281

Chembl Id: CHEMBL4570281

PubChem CID: 155562487

Max Phase: Preclinical

Molecular Formula: C33H26O21

Molecular Weight: 758.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O[C@@H]1OC[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O

Standard InChI:  InChI=1S/C33H26O21/c34-14-5-1-10(19(38)23(14)42)29(46)51-18-9-50-33(54-32(49)13-4-8-17(37)26(45)22(13)41)28(53-31(48)12-3-7-16(36)25(44)21(12)40)27(18)52-30(47)11-2-6-15(35)24(43)20(11)39/h1-8,18,27-28,33-45H,9H2/t18-,27-,28-,33+/m1/s1

Standard InChI Key:  GTMXROBUKMAWHP-TXFPOCFASA-N

Alternative Forms

1. Parent:

   

   ALA4570281

   ---

Molecule Features

Natural Product: No

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: 758.55

Molecular Weight (Monoisotopic): 758.0967

AlogP: 1.34

#Rotatable Bonds: 8

Polar Surface Area: 357.19

Molecular Species: NEUTRAL

HBA: 21

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 6.64

CX LogD: 6.57

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.63

References

1. G-Doyagüez E, Carrero P, Madrona A, Rodriguez-Salamanca P, Martínez-Gualda B, Camarasa MJ, Jimeno ML, Bennallack PR, Finnell JG, Tsang TM, Christensen KA, San-Félix A, Rogers MS..  (2019)  Galloyl Carbohydrates with Antiangiogenic Activity Mediated by Capillary Morphogenesis Gene 2 (CMG2) Protein Binding.,  62  (8): [PMID:30964669] [10.1021/acs.jmedchem.8b01988]

Source

Source(1):

• Scientific Literature