ID: ALA5270395
Chembl Id: CHEMBL5270395
Max Phase: Preclinical
Molecular Formula: C18H15ClN4O3S
Molecular Weight: 402.86
Associated Items:
Canonical SMILES: CC(=O)N1N=C(c2ccc3oc(NC(=O)CCl)nc3c2)CC1c1cccs1
Standard InChI: InChI=1S/C18H15ClN4O3S/c1-10(24)23-14(16-3-2-6-27-16)8-12(22-23)11-4-5-15-13(7-11)20-18(26-15)21-17(25)9-19/h2-7,14H,8-9H2,1H3,(H,20,21,25)
Standard InChI Key: DGWIPKLEQCNXHM-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: 402.86 | Molecular Weight (Monoisotopic): 402.0553 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
| 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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