ID: ALA4442860
Chembl Id: CHEMBL4442860
PubChem CID: 155516121
Max Phase: Preclinical
Molecular Formula: C23H24O10
Molecular Weight: 460.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CCC)c2O)c1O
Standard InChI: InChI=1S/C23H24O10/c1-3-5-14(26)16-20(30)10(18(28)12(8-24)22(16)32)7-11-19(29)13(9-25)23(33)17(21(11)31)15(27)6-4-2/h8-9,28-33H,3-7H2,1-2H3
Standard InChI Key: PTWHATXGAQINJZ-UHFFFAOYSA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 460.44 | Molecular Weight (Monoisotopic): 460.1369 | AlogP: 3.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 189.66 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.68 | CX Basic pKa: ┄ | CX LogP: 8.27 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 0.88 |
| 1. Hou B, Liu Z, Yang XB, Zhu WF, Li JY, Yang L, Reng FC, Lv YF, Hu JM, Liao GY, Zhou J.. (2019) Total synthesis of dryocrassin ABBA and its analogues with potential inhibitory activity against drug-resistant neuraminidases., 27 (17): [PMID:31324565] [10.1016/j.bmc.2019.07.013] |
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