| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474033
Max Phase: Preclinical
Molecular Formula: C26H33ClN6OS
Molecular Weight: 477.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[n+]1c(/C=C2\C=CN(CC(=O)NCCNCCNCCN)c3ccccc32)sc2ccccc21.[Cl-]
Standard InChI: InChI=1S/C26H32N6OS.ClH/c1-31-23-8-4-5-9-24(23)34-26(31)18-20-10-17-32(22-7-3-2-6-21(20)22)19-25(33)30-16-15-29-14-13-28-12-11-27;/h2-10,17-18,28-29H,11-16,19,27H2,1H3;1H
Standard InChI Key: FRWWTEQBCPYSKQ-UHFFFAOYSA-N
Associated Targets(Human)
Telomerase reverse transcriptase 2428 Activities
quadruplex DNA 2700 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 477.66 | Molecular Weight (Monoisotopic): 477.2431 | AlogP: 1.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 86.30 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: -2.40 | CX LogD: -5.75 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.61 |
References
| 1. Wang S, Yang D, Singh M, Joo H, Rangel VM, Tran A, Phan E, Xue L.. (2019) Thiazole orange - Spermine conjugate: A potent human telomerase inhibitor comparable to BRACO-19., 175 [PMID:31071547] [10.1016/j.ejmech.2019.04.041] |
Source
Source(1):