| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4163639
Max Phase: Preclinical
Molecular Formula: C26H48N6O6
Molecular Weight: 540.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
Standard InChI: InChI=1S/C26H48N6O6/c1-13(2)11-17(27)23(35)29-18(12-14(3)4)24(36)31-21(16(7)33)26(38)32-10-8-9-19(32)25(37)30-20(15(5)6)22(28)34/h13-21,33H,8-12,27H2,1-7H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)/t16-,17+,18+,19+,20+,21+/m1/s1
Standard InChI Key: CJMSFPVJRCCFCC-CEGNMAFCSA-N
Associated Targets(Human)
TERF2 Tchem Telomeric repeat-binding factor 2 (63 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: 540.71 | Molecular Weight (Monoisotopic): 540.3635 | AlogP: -0.63 | #Rotatable Bonds: 14 |
| Polar Surface Area: 196.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 8.13 | CX LogP: -0.49 | CX LogD: -1.30 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -0.03 |
References
| 1. Chen X, Liu L, Chen Y, Yang Y, Yang CY, Guo T, Lei M, Sun H, Wang S.. (2018) Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction., 9 (5): [PMID:29795768] [10.1021/acsmedchemlett.8b00152] |
Source
Source(1):