| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA517522
Max Phase: Preclinical
Molecular Formula: C30H46O3
Molecular Weight: 454.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
Standard InChI: InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-24,31H,2,9-17H2,1,3-7H3,(H,32,33)/t18-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Standard InChI Key: VPMTUSRUIJFRMW-XCYSCKFXSA-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: 454.70 | Molecular Weight (Monoisotopic): 454.3447 | AlogP: 7.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.71 | CX Basic pKa: | CX LogP: 6.23 | CX LogD: 3.61 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 3.29 |
References
| 1. Deng JZ, Starck SR, Hecht SM.. (1999) DNA polymerase beta inhibitors from Baeckea gunniana., 62 (12): [PMID:10654412] [10.1021/np990240w] |
Source
Source(1):