| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1223839
Max Phase: Preclinical
Molecular Formula: C21H18O9
Molecular Weight: 414.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(O)c([C@@H]2c3c(O)cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)c(O)c1
Standard InChI: InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20-,21-/m1/s1
Standard InChI Key: OKJJBTUOKCQSPH-NJDAHSKKSA-N
Associated Targets(Human)
Ribonuclease pancreatic 45 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 414.37 | Molecular Weight (Monoisotopic): 414.0951 | AlogP: 2.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 171.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.77 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 1.68 |
References
| 1. Dutta S, Basak A, Dasgupta S.. (2010) Synthesis and ribonuclease A inhibition activity of resorcinol and phloroglucinol derivatives of catechin and epicatechin: Importance of hydroxyl groups., 18 (17): [PMID:20692173] [10.1016/j.bmc.2010.06.077] |
Source
Source(1):