| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1649740
Max Phase: Preclinical
Molecular Formula: C39H20N4O8
Molecular Weight: 672.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nc4ccc(N5C(=O)c6cccc7c(C(=O)O)ccc(c67)C5=O)cc4[nH]3)cc1)C2=O
Standard InChI: InChI=1S/C39H20N4O8/c44-34-25-5-1-3-21-23(38(48)49)12-14-27(31(21)25)36(46)42(34)19-9-7-18(8-10-19)33-40-29-16-11-20(17-30(29)41-33)43-35(45)26-6-2-4-22-24(39(50)51)13-15-28(32(22)26)37(43)47/h1-17H,(H,40,41)(H,48,49)(H,50,51)
Standard InChI Key: WKPKUIGESDIPJF-UHFFFAOYSA-N
Associated Targets(non-human)
resT Telomere resolvase resT (23 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: 672.61 | Molecular Weight (Monoisotopic): 672.1281 | AlogP: 6.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 178.04 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 5.01 | CX LogP: 4.24 | CX LogD: -1.00 |
| Aromatic Rings: 7 | Heavy Atoms: 51 | QED Weighted: 0.17 | Np Likeness Score: -0.60 |
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):