| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269840
Max Phase: Preclinical
Molecular Formula: C26H22BrClN2O8
Molecular Weight: 605.83
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1OCC(=O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
Standard InChI: InChI=1S/C26H22BrClN2O8/c1-14-11-30(26(34)29-25(14)33)22-8-5-17(38-22)12-37-23(31)13-36-21-9-15(3-7-20(21)35-2)24(32)18-10-16(27)4-6-19(18)28/h3-11,17,22H,12-13H2,1-2H3,(H,29,33,34)/t17-,22+/m0/s1
Standard InChI Key: LWQYLNHILJJEMK-HTAPYJJXSA-N
Associated Targets(Human)
Telomerase reverse transcriptase 2428 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 605.83 | Molecular Weight (Monoisotopic): 604.0248 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 125.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.28 |
References
| 1. Shi JB, Chen LZ, Wang Y, Xiou C, Tang WJ, Zhou HP, Liu XH, Yao QZ.. (2016) Benzophenone-nucleoside derivatives as telomerase inhibitors: Design, synthesis and anticancer evaluation in vitro and in vivo., 124 [PMID:27639364] [10.1016/j.ejmech.2016.09.011] |
Source
Source(1):