| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191644
Max Phase: Preclinical
Molecular Formula: C25H38O3
Molecular Weight: 386.58
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
Standard InChI: InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)24(26)20-21-25(27)28/h16-21H,2-15H2,1H3,(H,27,28)/b21-20+
Standard InChI Key: LGAXFAULJKXRND-QZQOTICOSA-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: 386.58 | Molecular Weight (Monoisotopic): 386.2821 | AlogP: 7.14 | #Rotatable Bonds: 17 |
| 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: 8.45 | CX LogD: 5.02 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.18 | Np Likeness Score: 0.22 |
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):