| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4546611
Max Phase: Preclinical
Molecular Formula: C21H26ClN7O2
Molecular Weight: 443.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
Standard InChI: InChI=1S/C21H26ClN7O2/c1-27-7-9-28(10-8-27)5-2-6-29-13-16(12-24-29)15-3-4-17(22)18(11-15)25-20(30)19-14-31-21(23)26-19/h3-4,11-14H,2,5-10H2,1H3,(H2,23,26)(H,25,30)
Standard InChI Key: FPYCTBSTQYPWLG-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: 443.94 | Molecular Weight (Monoisotopic): 443.1837 | AlogP: 2.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.40 | CX LogP: 1.85 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -2.05 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):