| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287429
Max Phase: Preclinical
Molecular Formula: C25H22F3N5O
Molecular Weight: 465.48
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCN23)c1
Standard InChI: InChI=1S/C25H22F3N5O/c26-25(27,28)20-6-4-17(5-7-20)15-33-23(34)21-16-31(14-19-3-1-2-18(12-19)13-29)10-8-22(21)32-11-9-30-24(32)33/h1-7,12H,8-11,14-16H2
Standard InChI Key: NVOUCUCJXNWNGM-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 |
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Properties
| Molecular Weight: 465.48 | Molecular Weight (Monoisotopic): 465.1776 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.56 | CX LogP: 3.27 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.69 | Np Likeness Score: -1.38 |
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):