| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA524034
Max Phase: Preclinical
Molecular Formula: C32H50O3
Molecular Weight: 482.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=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/C32H50O3/c1-9-35-26(34)29(5)17-16-28(4)18-19-31(7)21(22(28)20-29)10-11-24-30(6)14-13-25(33)27(2,3)23(30)12-15-32(24,31)8/h10,22-24H,9,11-20H2,1-8H3/t22-,23-,24+,28+,29+,30-,31+,32+/m0/s1
Standard InChI Key: KXJBITWTAJKRFJ-PYTCHGMCSA-N
Associated Targets(non-human)
DNA polymerase beta 216 Activities
Molecule Features
| Natural Product: No | 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: 482.75 | Molecular Weight (Monoisotopic): 482.3760 | AlogP: 7.92 | #Rotatable Bonds: 2 |
| 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: 7.66 | CX LogD: 7.66 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 2.86 |
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):