| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272504
Max Phase: Preclinical
Molecular Formula: C18H21N5O4S
Molecular Weight: 403.46
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nnc(-c3ccc(S(=O)(=O)NC[C@@H](C)O)cc3)n2)cc1
Standard InChI: InChI=1S/C18H21N5O4S/c1-13(24)11-19-28(25,26)17-9-5-15(6-10-17)18-20-22-23(21-18)12-14-3-7-16(27-2)8-4-14/h3-10,13,19,24H,11-12H2,1-2H3/t13-/m1/s1
Standard InChI Key: KZGIVPNDPNYRRB-CYBMUJFWSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 403.46 | Molecular Weight (Monoisotopic): 403.1314 | AlogP: 1.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.77 |
References
| 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
Source(1):