| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272617
Max Phase: Preclinical
Molecular Formula: C24H22F3N5O2S2
Molecular Weight: 533.60
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
Standard InChI: InChI=1S/C24H22F3N5O2S2/c25-24(26,27)16-3-6-18(29-14-16)15-1-4-17(5-2-15)30-21(33)19-13-20-22(35-19)31-23(36-20)28-7-8-32-9-11-34-12-10-32/h1-6,13-14H,7-12H2,(H,28,31)(H,30,33)
Standard InChI Key: XUZQLXIRAWJLDN-UHFFFAOYSA-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: 533.60 | Molecular Weight (Monoisotopic): 533.1167 | AlogP: 5.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 6.28 | CX LogP: 4.86 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -2.39 |
References
| 1. Jin G, Mi Kim Y, Lee A, Choi J, Kang S, Seo M, Jea Seo J, Lee S, Kang J, Kim J, Park S, Woo M, Falcão VCA, Lee H, Heo J, Shum D, Park K, Delorme V, Choi I.. (2020) Discovery of thienothiazolocarboxamide analogues as novel anti-tubercular agent., 28 (23.0): [PMID:33075682] [10.1016/j.bmc.2020.115797] |
Source
Source(1):