| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760909
Max Phase: Preclinical
Molecular Formula: C23H29F3N4O2S
Molecular Weight: 482.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)CCc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
Standard InChI: InChI=1S/C23H29F3N4O2S/c24-23(25,26)17-12-16(6-7-19(27)31)20-18(13-17)21(32)28-22(33-20)30-10-8-29(9-11-30)14-15-4-2-1-3-5-15/h12-13,15H,1-11,14H2,(H2,27,31)
Standard InChI Key: IZGUXOXQPJWVDK-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: 482.57 | Molecular Weight (Monoisotopic): 482.1963 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 3.86 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.68 | Np Likeness Score: -1.31 |
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):