| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549245
Max Phase: Preclinical
Molecular Formula: C12H18N2O2
Molecular Weight: 222.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CC(=O)CCCCCCC/N=[N+](\[O-])C=C
Standard InChI: InChI=1S/C12H18N2O2/c1-3-12(15)10-8-6-5-7-9-11-13-14(16)4-2/h1,4H,2,5-11H2/b14-13-
Standard InChI Key: USTUEKKVQPGEOE-YPKPFQOOSA-N
Associated Targets(Human)
K562 (73714 Activities)
ATN-1 (170 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L-540 (108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KM-H2 (149 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U-266 (527 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RELA Tchem Nuclear factor NF-kappa-B p65 subunit (627 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KPNA3 Tbio Importin subunit alpha-4 (1 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: 222.29 | Molecular Weight (Monoisotopic): 222.1368 | AlogP: 2.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.50 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 2.81 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.15 | Np Likeness Score: 0.46 |
References
| 1. Watanabe M, Sugawara A, Noguchi Y, Hirose T, Ōmura S, Sunazuka T, Horie R.. (2019) Jietacins, azoxy natural products, as novel NF-κB inhibitors: Discovery, synthesis, biological activity, and mode of action., 178 [PMID:31226655] [10.1016/j.ejmech.2019.05.079] |
Source
Source(1):