| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794533
Max Phase: Preclinical
Molecular Formula: C20H23F3IN3OS
Molecular Weight: 537.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(I)cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C20H23F3IN3OS/c21-20(22,23)14-10-15-17(16(24)11-14)29-19(25-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
Standard InChI Key: QLZYERZXPPETEP-UHFFFAOYSA-N
Associated Targets(non-human)
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 537.39 | Molecular Weight (Monoisotopic): 537.0559 | AlogP: 4.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 5.52 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.57 |
References
| 1. Liu L,Kong C,Fumagalli M,Savková K,Xu Y,Huszár S,Sammartino JC,Fan D,Chiarelli LR,Mikušová K,Sun Z,Qiao C. (2020) Design, synthesis and evaluation of covalent inhibitors of DprE1 as antitubercular agents., 208 [PMID:32898793] [10.1016/j.ejmech.2020.112773] |
Source
Source(1):