| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283010
Max Phase: Preclinical
Molecular Formula: C26H29F3N4O2
Molecular Weight: 486.54
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)n3CCCN)C2)c1
Standard InChI: InChI=1S/C26H29F3N4O2/c1-18-4-2-5-20(14-18)15-31-13-10-23-22(17-31)24(34)33(25(35)32(23)12-3-11-30)16-19-6-8-21(9-7-19)26(27,28)29/h2,4-9,14H,3,10-13,15-17,30H2,1H3
Standard InChI Key: LNJXVMWNCHOCHA-UHFFFAOYSA-N
Associated Targets(Human)
SUM-159-PT 149 Activities
ATP-dependent Clp protease proteolytic subunit, mitochondrial 92 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: | 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: 486.54 | Molecular Weight (Monoisotopic): 486.2243 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.26 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 3.25 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -1.32 |
References
| 1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T.. (2021) Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities., 64 (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640] |
Source
Source(1):