ID: ALA5273703
Chembl Id: CHEMBL5273703
Max Phase: Preclinical
Molecular Formula: C21H18ClN5O2
Molecular Weight: 407.86
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2c(Nc3ccc(Cl)cc3)nn3c(O)cc(C)nc23)cc1
Standard InChI: InChI=1S/C21H18ClN5O2/c1-12-3-7-16(8-4-12)25-21(29)18-19(24-15-9-5-14(22)6-10-15)26-27-17(28)11-13(2)23-20(18)27/h3-11,28H,1-2H3,(H,24,26)(H,25,29)
Standard InChI Key: VXUACWKGFFLNMN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 407.86 | Molecular Weight (Monoisotopic): 407.1149 | AlogP: 4.70 | #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: 1.14 | CX LogP: 6.11 | CX LogD: 6.07 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.69 |
| 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] |
Source(1):
