ID: ALA5288601
Chembl Id: CHEMBL5288601
Max Phase: Preclinical
Molecular Formula: C20H14F3N5O2
Molecular Weight: 413.36
Associated Items:
Canonical SMILES: Cc1cc(O)n2nc(Nc3ccc(F)c(F)c3)c(C(=O)Nc3ccc(F)cc3)c2n1
Standard InChI: InChI=1S/C20H14F3N5O2/c1-10-8-16(29)28-19(24-10)17(20(30)26-12-4-2-11(21)3-5-12)18(27-28)25-13-6-7-14(22)15(23)9-13/h2-9,29H,1H3,(H,25,27)(H,26,30)
Standard InChI Key: HPSKYHSBFRXYSZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 413.36 | Molecular Weight (Monoisotopic): 413.1100 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 1.04 | CX LogP: 5.42 | CX LogD: 5.38 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -2.01 |
| 1. Sharma A, De Rosa M, Singla N, Singh G, Barnwal RP, Pandey A.. (2021) Tuberculosis: An Overview of the Immunogenic Response, Disease Progression, and Medicinal Chemistry Efforts in the Last Decade toward the Development of Potential Drugs for Extensively Drug-Resistant Tuberculosis Strains., 64 (8.0): [PMID:33826327] [10.1021/acs.jmedchem.0c01833] |
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