| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA455762
Max Phase: Preclinical
Molecular Formula: C37H53NO3
Molecular Weight: 559.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)/C(=N\OCc2ccccc2)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C37H53NO3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38-41-24-25-11-9-8-10-12-25)14-13-26-27-23-34(4,31(39)40)20-19-33(27,3)21-22-36(26,37)6/h8-13,27-29H,14-24H2,1-7H3,(H,39,40)/b38-30-/t27-,28-,29+,33+,34+,35-,36+,37+/m0/s1
Standard InChI Key: XXJSDGVUWBDUDZ-KVEBJDLGSA-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: 559.84 | Molecular Weight (Monoisotopic): 559.4025 | AlogP: 9.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.89 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 3.26 | CX LogP: 9.10 | CX LogD: 6.56 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.30 | Np Likeness Score: 2.33 |
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):