| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1649742
Max Phase: Preclinical
Molecular Formula: C24H40O2
Molecular Weight: 360.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C
Standard InChI: InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
Standard InChI Key: RPKLZQLYODPWTM-HMNNRMLKSA-N
Associated Targets(non-human)
resT Telomere resolvase resT (23 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: 360.58 | Molecular Weight (Monoisotopic): 360.3028 | AlogP: 6.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.79 | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 3.85 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 2.16 |
References
| 1. Lefas G, Chaconas G.. (2009) High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete., 53 (10): [PMID:19596868] [10.1128/aac.00529-09] |
Source
Source(1):