| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4538041
Max Phase: Preclinical
Molecular Formula: C22H26ClN7O3
Molecular Weight: 471.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
Standard InChI: InChI=1S/C22H26ClN7O3/c1-28(2)16-5-7-29(8-6-16)20(31)12-30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32)
Standard InChI Key: DEOFUQJJHBXPFK-UHFFFAOYSA-N
Associated Targets(Human)
PAICS Tchem Multifunctional protein ADE2 (310 Activities)
MDA-MB-231 (73002 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 |
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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: 471.95 | Molecular Weight (Monoisotopic): 471.1786 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.52 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 9.68 | CX LogP: 1.07 | CX LogD: -1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -2.09 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):