ID: ALA2303769
Chembl Id: CHEMBL2303769
PubChem CID: 71716012
Max Phase: Preclinical
Molecular Formula: C21H24O8
Molecular Weight: 404.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1
Standard InChI: InChI=1S/C21H24O8/c22-10-16-18(25)19(26)20(27)21(29-16)28-11-13-2-1-3-15(8-13)14-6-4-12(5-7-14)9-17(23)24/h1-8,16,18-22,25-27H,9-11H2,(H,23,24)/t16-,18-,19-,20+,21+/m1/s1
Standard InChI Key: CHWLLACPLUSIKM-JFHUYLGKSA-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: No | 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 |
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| Molecular Weight: 404.42 | Molecular Weight (Monoisotopic): 404.1471 | AlogP: 0.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.47 | CX Basic pKa: ┄ | CX LogP: 0.72 | CX LogD: -2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 0.99 |
| 1. Dupre B, Bui H, Scott IL, Market RV, Keller KM, Beck PJ, Kogan TP. (1996) Glycomimetic selectin inhibitors: (-D-mannopyranosyloxy)methylbiphenyls, 6 (5): [10.1016/0960-894X(96)00071-6] |
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