| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976184
Max Phase: Preclinical
Molecular Formula: C38H50O5
Molecular Weight: 586.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O
Standard InChI: InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39,41H,11,16,19-21,23H2,1-9H3/t29-,36+,37+,38-/m1/s1
Standard InChI Key: BRKJGVUPNGKMRP-IIAGFODCSA-N
Associated Targets(Human)
POLL Tbio DNA polymerase lambda (184 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: 586.81 | Molecular Weight (Monoisotopic): 586.3658 | AlogP: 9.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 9.54 | CX LogD: 6.14 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: 2.22 |
References
| 1. Le DH, Nishimura K, Takenaka Y, Mizushina Y, Tanahashi T.. (2016) Polyprenylated Benzoylphloroglucinols with DNA Polymerase Inhibitory Activity from the Fruits of Garcinia schomburgkiana., 79 (7): [PMID:27409517] [10.1021/acs.jnatprod.6b00255] |
Source
Source(1):