ID: ALA4439272
Chembl Id: CHEMBL4439272
PubChem CID: 155513977
Max Phase: Preclinical
Molecular Formula: C68H54O43
Molecular Weight: 1559.14
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3ccc(O)c(O)c3O)[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@H]2OC(=O)c2ccc(O)c(O)c2O)[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/C68H54O43/c69-27-9-1-19(37(77)45(27)85)59(93)101-17-35-53(105-61(95)21-3-11-29(71)47(87)39(21)79)55(107-63(97)23-5-13-31(73)49(89)41(23)81)57(109-65(99)25-7-15-33(75)51(91)43(25)83)67(103-35)111-68-58(110-66(100)26-8-16-34(76)52(92)44(26)84)56(108-64(98)24-6-14-32(74)50(90)42(24)82)54(106-62(96)22-4-12-30(72)48(88)40(22)80)36(104-68)18-102-60(94)20-2-10-28(70)46(86)38(20)78/h1-16,35-36,53-58,67-92H,17-18H2/t35-,36-,53-,54-,55+,56+,57-,58+,67-,68-/m1/s1
Standard InChI Key: QBGZXHKCWFGDKK-FRXVCFMCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1559.14 | Molecular Weight (Monoisotopic): 1558.2039 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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] |
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