| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269946
Max Phase: Preclinical
Molecular Formula: C32H21N3O8S
Molecular Weight: 607.60
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1)c1c(O)c2ccccc2oc1=O
Standard InChI: InChI=1S/C32H21N3O8S/c36-28-21-5-1-3-7-23(21)42-30(38)26(28)25(27-29(37)22-6-2-4-8-24(22)43-31(27)39)17-9-11-18(12-10-17)33-32(44)34-19-13-15-20(16-14-19)35(40)41/h1-16,25,36-37H,(H2,33,34,44)
Standard InChI Key: WKOASWASCLNPSI-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: 607.60 | Molecular Weight (Monoisotopic): 607.1049 | AlogP: 6.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 168.08 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.98 | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 1.37 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.07 | Np Likeness Score: -0.60 |
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):