| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490342
Max Phase: Preclinical
Molecular Formula: C31H48O3
Molecular Weight: 468.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C31H48O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1
Standard InChI Key: PRTLPCCWLFLSPD-JCJNWAOQSA-N
Associated Targets(non-human)
DNA polymerase beta 216 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: 468.72 | Molecular Weight (Monoisotopic): 468.3603 | AlogP: 7.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 7.30 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: 3.10 |
References
| 1. Sun DA, Starck SR, Locke EP, Hecht SM.. (1999) DNA polymerase beta inhibitors from Sandoricum koetjape., 62 (8): [PMID:10479314] [10.1021/np990104r] |
Source
Source(1):