ID: ALA5278077
Chembl Id: CHEMBL5278077
Max Phase: Preclinical
Molecular Formula: C17H14FN5O
Molecular Weight: 323.33
Associated Items:
Canonical SMILES: NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C17H14FN5O/c18-14-10-20-17(22-13-8-6-11(7-9-13)15(19)24)23-16(14)21-12-4-2-1-3-5-12/h1-10H,(H2,19,24)(H2,20,21,22,23)
Standard InChI Key: IBAUSYCHSXHDOA-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 323.33 | Molecular Weight (Monoisotopic): 323.1182 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.96 | CX Basic pKa: 1.83 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
| 1. Liu M, Ju X, Zou J, Shi J, Jia G.. (2020) Recent researches for dual Aurora target inhibitors in antitumor field., 203 [PMID:32693295] [10.1016/j.ejmech.2020.112498] |
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