| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5081122
Max Phase: Preclinical
Molecular Formula: C21H14O3
Molecular Weight: 314.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(-c2c(-c3ccc(OCC#C)cc3)c2=O)cc1
Standard InChI: InChI=1S/C21H14O3/c1-3-13-23-17-9-5-15(6-10-17)19-20(21(19)22)16-7-11-18(12-8-16)24-14-4-2/h1-2,5-12H,13-14H2
Standard InChI Key: OXTDXDJTFIVYFM-UHFFFAOYSA-N
Associated Targets(Human)
Bcap37 715 Activities
Glutathione S-transferase Pi 449 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: Unknown | 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: 314.34 | Molecular Weight (Monoisotopic): 314.0943 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.30 |
References
| 1. Fan Y, Si H, Zhang Z, Zhong L, Sun H, Zhu C, Yin Z, Li H, Tang G, Yao SQ, Sun P, Zhang ZM, Ding K, Li Z.. (2021) Novel Electrophilic Warhead Targeting a Triple-Negative Breast Cancer Driver in Live Cells Revealed by "Inverse Drug Discovery"., 64 (21.0): [PMID:34623802] [10.1021/acs.jmedchem.0c02024] |
Source
Source(1):