| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4458444
Max Phase: Preclinical
Molecular Formula: C20H24ClN7O2
Molecular Weight: 429.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
Standard InChI: InChI=1S/C20H24ClN7O2/c1-26-4-6-27(7-5-26)8-9-28-12-15(11-23-28)14-2-3-16(21)17(10-14)24-19(29)18-13-30-20(22)25-18/h2-3,10-13H,4-9H2,1H3,(H2,22,25)(H,24,29)
Standard InChI Key: PRILPLNMVZVZHB-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: 429.91 | Molecular Weight (Monoisotopic): 429.1680 | AlogP: 2.27 | #Rotatable Bonds: 6 |
| 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: 8.02 | CX LogP: 1.79 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -2.06 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):