| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290566
Max Phase: Preclinical
Molecular Formula: C56H46O8
Molecular Weight: 846.98
Associated Items:
Representations
Canonical SMILES: Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4c(cc3O)CCc3ccc(cc3)Oc3cc(ccc3O)CCc3ccc-4c(O)c3)c1O)CCc1ccc-2c(O)c1
Standard InChI: InChI=1S/C56H46O8/c57-41-16-23-44-39(30-41)14-5-33-9-19-43(20-10-33)64-55-29-38(4-3-36-11-21-45(44)51(59)26-36)25-49(56(55)62)48-32-47-40(31-53(48)61)15-6-34-7-17-42(18-8-34)63-54-28-37(13-24-50(54)58)2-1-35-12-22-46(47)52(60)27-35/h7-13,16-32,57-62H,1-6,14-15H2
Standard InChI Key: COKMMTSCVUNTGM-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Molecule Features
| Natural Product: Yes | 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: 846.98 | Molecular Weight (Monoisotopic): 846.3193 | AlogP: 12.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 139.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.14 | CX Basic pKa: | CX LogP: 14.29 | CX LogD: 14.22 |
| Aromatic Rings: 8 | Heavy Atoms: 64 | QED Weighted: 0.10 | Np Likeness Score: 1.22 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):