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ID: ALA4079967
Max Phase: Preclinical
Molecular Formula: C24H29N3O2
Molecular Weight: 391.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1ccc(-c2ncc(-c3ccc(OCC=C(C)C)cc3)o2)nc1
Standard InChI: InChI=1S/C24H29N3O2/c1-5-27(6-2)17-19-7-12-22(25-15-19)24-26-16-23(29-24)20-8-10-21(11-9-20)28-14-13-18(3)4/h7-13,15-16H,5-6,14,17H2,1-4H3
Standard InChI Key: BZMHYDVTYOBKDH-UHFFFAOYSA-N
Associated Targets(Human)
HCC1806 (544 Activities)
SUM185PE (35 Activities)
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MDA-MB-453 (1139 Activities)
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MDA-MB-231 (73002 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: 391.52 | Molecular Weight (Monoisotopic): 391.2260 | AlogP: 5.59 | #Rotatable Bonds: 9 |
| 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: 8.34 | CX LogP: 4.53 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.70 |
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):