ID: ALA5288631
Chembl Id: CHEMBL5288631
Max Phase: Preclinical
Molecular Formula: C24H20N4O4S
Molecular Weight: 460.52
Associated Items:
Canonical SMILES: COc1cccc(C(=O)Nc2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)c1
Standard InChI: InChI=1S/C24H20N4O4S/c1-14(29)28-20(22-7-4-10-33-22)13-18(27-28)15-8-9-21-19(12-15)25-24(32-21)26-23(30)16-5-3-6-17(11-16)31-2/h3-12,20H,13H2,1-2H3,(H,25,26,30)
Standard InChI Key: AHQDKGRYPAAETM-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: 460.52 | Molecular Weight (Monoisotopic): 460.1205 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.86 |
| 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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