ID: ALA383306
Chembl Id: CHEMBL383306
PubChem CID: 11614942
Max Phase: Preclinical
Molecular Formula: C41H32O26
Molecular Weight: 940.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35+,41-/m1/s1
Standard InChI Key: QJYNZEYHSMRWBK-HIGXSMTHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 940.68 | Molecular Weight (Monoisotopic): 940.1182 | AlogP: 1.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 444.18 | Molecular Species: NEUTRAL | HBA: 26 | HBD: 15 |
| #RO5 Violations: 3 | HBA (Lipinski): 26 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.45 | CX Basic pKa: ┄ | CX LogP: 4.99 | CX LogD: 4.63 |
| Aromatic Rings: 5 | Heavy Atoms: 67 | QED Weighted: 0.05 | Np Likeness Score: 0.62 |
| 1. Ren Y, Himmeldirk K, Chen X.. (2006) Synthesis and structure-activity relationship study of antidiabetic penta-O-galloyl-D-glucopyranose and its analogues., 49 (9): [PMID:16640344] [10.1021/jm060087k] |
| 2. 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] |
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