| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872011
Max Phase: Preclinical
Molecular Formula: C20H19N5O2S
Molecular Weight: 393.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=S)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
Standard InChI: InChI=1S/C20H19N5O2S/c1-25-15-9-5-6-10-16(15)27-12-14(20(25)28)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m1/s1
Standard InChI Key: IECXSYCNRXFRJS-CQSZACIVSA-N
Associated Targets(Human)
HT-29 80576 Activities
Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Receptor-interacting serine/threonine-protein kinase 3 468 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mixed lineage kinase domain-like protein 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 393.47 | Molecular Weight (Monoisotopic): 393.1259 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.84 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.97 |
References
| 1. Xia C, Yao Z, Xu L, Zhang W, Chen H, Zhuang C.. (2021) Structure-based bioisosterism design of thio-benzoxazepinones as novel necroptosis inhibitors., 220 [PMID:33930803] [10.1016/j.ejmech.2021.113484] |
Source
Source(1):