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ID: ALA4068037
Max Phase: Preclinical
Molecular Formula: C26H33N3O3
Molecular Weight: 435.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CNCCCCCCO)cn3)o2)cc1
Standard InChI: InChI=1S/C26H33N3O3/c1-20(2)13-16-31-23-10-8-22(9-11-23)25-19-29-26(32-25)24-12-7-21(18-28-24)17-27-14-5-3-4-6-15-30/h7-13,18-19,27,30H,3-6,14-17H2,1-2H3
Standard InChI Key: FURJUJZQPKSZNB-UHFFFAOYSA-N
Associated Targets(Human)
SUM185PE (35 Activities)
MDA-MB-453 (1139 Activities)
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MDA-MB-231 (73002 Activities)
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HCC1806 (544 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
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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: 435.57 | Molecular Weight (Monoisotopic): 435.2522 | AlogP: 5.39 | #Rotatable Bonds: 13 |
| Polar Surface Area: 80.41 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 4.21 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.22 |
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):