| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287344
Max Phase: Preclinical
Molecular Formula: C19H12O5
Molecular Weight: 320.30
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(Cc3cc4ccc(O)cc4oc3=O)cc2o1
Standard InChI: InChI=1S/C19H12O5/c20-15-5-3-13-9-14(19(22)24-17(13)10-15)7-11-1-2-12-4-6-18(21)23-16(12)8-11/h1-6,8-10,20H,7H2
Standard InChI Key: WZZZPYPTPQKMAB-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 320.30 | Molecular Weight (Monoisotopic): 320.0685 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 0.80 |
References
| 1. Faisal M, Saeed A, Shahzad D, Fattah TA, Lal B, Channar PA, Mahar J, Saeed S, Mahesar PA, Larik FA.. (2017) Enzyme inhibitory activities an insight into the structure-Activity relationship of biscoumarin derivatives., 141 [PMID:29032032] [10.1016/j.ejmech.2017.10.009] |
Source
Source(1):