| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290082
Max Phase: Preclinical
Molecular Formula: C26H26N4O
Molecular Weight: 410.52
Associated Items:
Representations
Canonical SMILES: C#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCCN23)c1
Standard InChI: InChI=1S/C26H26N4O/c1-3-20-5-4-6-22(15-20)16-28-13-11-24-23(18-28)25(31)30(26-27-12-14-29(24)26)17-21-9-7-19(2)8-10-21/h1,4-10,15H,11-14,16-18H2,2H3
Standard InChI Key: VPWWJFDDBCYXBZ-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 |
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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: 410.52 | Molecular Weight (Monoisotopic): 410.2107 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 3.20 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -1.22 |
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):