| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA494445
Max Phase: Preclinical
Molecular Formula: C34H55NO2
Molecular Weight: 509.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=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/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
Standard InChI Key: UZMBNSWBDUIFAJ-BVRPFHMCSA-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: 8.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.58 | CX LogP: 7.51 | CX LogD: 7.51 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: 2.48 |
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):