ID: ALA5280446
Chembl Id: CHEMBL5280446
Max Phase: Preclinical
Molecular Formula: C22H21N5O3
Molecular Weight: 403.44
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)c1c(Nc2cccc(C)c2)nn2c(O)cc(C)nc12
Standard InChI: InChI=1S/C22H21N5O3/c1-13-7-6-8-15(11-13)24-20-19(21-23-14(2)12-18(28)27(21)26-20)22(29)25-16-9-4-5-10-17(16)30-3/h4-12,28H,1-3H3,(H,24,26)(H,25,29)
Standard InChI Key: XMGRGYQGFCWTBC-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: 403.44 | Molecular Weight (Monoisotopic): 403.1644 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: 1.22 | CX LogP: 5.35 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.73 |
| 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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