| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA522693
Max Phase: Preclinical
Molecular Formula: C34H55NO2
Molecular Weight: 509.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=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/C34H55NO2/c1-28(2,3)35-27(37)31(7)18-17-30(6)19-20-33(9)22(23(30)21-31)11-12-25-32(8)15-14-26(36)29(4,5)24(32)13-16-34(25,33)10/h11,23-25H,12-21H2,1-10H3,(H,35,37)/t23-,24-,25+,30+,31+,32-,33+,34+/m0/s1
Standard InChI Key: JVQWGVXKERTTBS-DPVXMGEMSA-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: 509.82 | Molecular Weight (Monoisotopic): 509.4233 | AlogP: 8.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.23 | CX LogP: 7.63 | CX LogD: 7.63 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: 2.59 |
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):