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ID: ALA4072553
Max Phase: Preclinical
Molecular Formula: C25H29N3O2
Molecular Weight: 403.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CCCCC4)cn3)o2)cc1
Standard InChI: InChI=1S/C25H29N3O2/c1-19(2)12-15-29-22-9-7-21(8-10-22)24-17-27-25(30-24)23-11-6-20(16-26-23)18-28-13-4-3-5-14-28/h6-12,16-17H,3-5,13-15,18H2,1-2H3
Standard InChI Key: XBHVVJNGJXZDFH-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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 403.53 | Molecular Weight (Monoisotopic): 403.2260 | AlogP: 5.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.45 | CX LogP: 4.67 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.63 |
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):