ID: ALA5268253
Chembl Id: CHEMBL5268253
Max Phase: Preclinical
Molecular Formula: C14H11Cl2N5O2
Molecular Weight: 352.18
Associated Items:
Canonical SMILES: Cc1cc(O)n2nc(Nc3ccc(Cl)c(Cl)c3)c(C(N)=O)c2n1
Standard InChI: InChI=1S/C14H11Cl2N5O2/c1-6-4-10(22)21-14(18-6)11(12(17)23)13(20-21)19-7-2-3-8(15)9(16)5-7/h2-5,22H,1H3,(H2,17,23)(H,19,20)
Standard InChI Key: HAKYBJJTUHDMIB-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: 352.18 | Molecular Weight (Monoisotopic): 351.0290 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 1.07 | CX LogP: 3.96 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.82 |
| 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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