| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275131
Max Phase: Preclinical
Molecular Formula: C23H21ClN4O2
Molecular Weight: 420.90
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(C#N)c1)CC2
Standard InChI: InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3
Standard InChI Key: OUHFVWVTONSREN-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: 420.90 | Molecular Weight (Monoisotopic): 420.1353 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.54 | CX LogP: 3.06 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.63 |
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):