| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466767
Max Phase: Preclinical
Molecular Formula: C21H24ClN7O3
Molecular Weight: 457.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
Standard InChI: InChI=1S/C21H24ClN7O3/c1-28-6-4-15(5-7-28)25-19(30)11-29-10-14(9-24-29)13-2-3-16(22)17(8-13)26-20(31)18-12-32-21(23)27-18/h2-3,8-10,12,15H,4-7,11H2,1H3,(H2,23,27)(H,25,30)(H,26,31)
Standard InChI Key: ONHOFZGORLNAAT-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.92 | Molecular Weight (Monoisotopic): 457.1629 | AlogP: 2.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.31 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.57 | CX LogP: 0.85 | CX LogD: -0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -2.09 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):