| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171371
Max Phase: Preclinical
Molecular Formula: C29H46O3
Molecular Weight: 442.68
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
Standard InChI: InChI=1S/C29H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22-27(23-21-26)28(30)24-25-29(31)32/h20-25H,2-19H2,1H3,(H,31,32)/b25-24+
Standard InChI Key: YDXNAHGNJVBWFQ-OCOZRVBESA-N
Associated Targets(Human)
Cysteine protease ATG4B 985 Activities
Phospholipase A2 group 1B 720 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: 442.68 | Molecular Weight (Monoisotopic): 442.3447 | AlogP: 8.70 | #Rotatable Bonds: 21 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.26 | CX Basic pKa: | CX LogP: 10.23 | CX LogD: 6.79 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.12 | Np Likeness Score: 0.19 |
References
| 1. Kudo Y, Endo S, Fujita M, Ota A, Kamatari YO, Tanaka Y, Ishikawa T, Ikeda H, Okada T, Toyooka N, Fujimoto N, Matsunaga T, Ikari A.. (2022) Discovery and Structure-Based Optimization of Novel Atg4B Inhibitors for the Treatment of Castration-Resistant Prostate Cancer., 65 (6.0): [PMID:35244402] [10.1021/acs.jmedchem.1c02113] |
Source
Source(1):