ID: ALA5079864
Chembl Id: CHEMBL5079864
Cas Number: 60202-70-2
PubChem CID: 10151874
Max Phase: Preclinical
Molecular Formula: C21H10O13
Molecular Weight: 470.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34
Standard InChI: InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)
Standard InChI Key: BPAOAXAAABIQKR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 470.30 | Molecular Weight (Monoisotopic): 470.0121 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 228.33 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.45 | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: -3.02 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: 1.22 |
| 1. Tang J, Dong B, Liu M, Liu S, Niu X, Gaughan C, Asthana A, Zhou H, Xu Z, Zhang G, Silverman RH, Huang H.. (2022) Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery., 65 (2.0): [PMID:34841869] [10.1021/acs.jmedchem.1c01156] |
Source(1):
