| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476641
Max Phase: Preclinical
Molecular Formula: C36H40N10O2
Molecular Weight: 644.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCN1CCCC1)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN6CCCC6)cc5)nn4)c3)nn2)cc1
Standard InChI: InChI=1S/C36H40N10O2/c47-35(16-22-43-18-1-2-19-43)37-29-8-12-31(13-9-29)45-25-33(39-41-45)27-6-5-7-28(24-27)34-26-46(42-40-34)32-14-10-30(11-15-32)38-36(48)17-23-44-20-3-4-21-44/h5-15,24-26H,1-4,16-23H2,(H,37,47)(H,38,48)
Standard InChI Key: GVZWJDRXVVYKRH-UHFFFAOYSA-N
Associated Targets(Human)
Telomerase reverse transcriptase 2428 Activities
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: 644.78 | Molecular Weight (Monoisotopic): 644.3336 | AlogP: 5.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 126.10 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.76 | CX LogP: 4.99 | CX LogD: 0.90 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -1.23 |
References
| 1. Prasher P, Sharma M.. (2019) Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review., 10 (8): [PMID:31534652] [10.1039/C9MD00218A] |
Source
Source(1):