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ID: ALA4084392
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CCCC4=O)cn3)o2)cc1
Standard InChI: InChI=1S/C24H25N3O3/c1-17(2)11-13-29-20-8-6-19(7-9-20)22-15-26-24(30-22)21-10-5-18(14-25-21)16-27-12-3-4-23(27)28/h5-11,14-15H,3-4,12-13,16H2,1-2H3
Standard InChI Key: WAJZRTFMGWLJBH-UHFFFAOYSA-N
Associated Targets(Human)
HCC1806 (544 Activities)
MDA-MB-453 (1139 Activities)
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MDA-MB-231 (73002 Activities)
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SUM185PE (35 Activities)
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HCC1937 (423 Activities)
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BT-549 (31254 Activities)
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Associated Targets(non-human)
A10 (235 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 403.48 | Molecular Weight (Monoisotopic): 403.1896 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.46 | 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: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.58 |
References
| 1. Robles AJ, McCowen S, Cai S, Glassman M, Ruiz F, Cichewicz RH, McHardy SF, Mooberry SL.. (2017) Structure-Activity Relationships of New Natural Product-Based Diaryloxazoles with Selective Activity against Androgen Receptor-Positive Breast Cancer Cells., 60 (22): [PMID:29053266] [10.1021/acs.jmedchem.7b01228] |
Source
Source(1):