| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3764354
Max Phase: Preclinical
Molecular Formula: C31H30N4O3S2
Molecular Weight: 570.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1
Standard InChI: InChI=1S/C31H30N4O3S2/c1-33-16-18-34(19-17-33)15-2-20-37-26-13-7-25(8-14-26)35-30(36)29(40-31(35)39)21-23-3-9-27(10-4-23)38-28-11-5-24(22-32)6-12-28/h3-14,21H,2,15-20H2,1H3/b29-21-
Standard InChI Key: JXHRDCVCWWSSDS-ANYBSYGZSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
Associated Targets(non-human)
Inhibitor of nuclear factor kappa-B kinase subunit beta 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasma 10718 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 570.74 | Molecular Weight (Monoisotopic): 570.1759 | AlogP: 5.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 5.75 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.63 |
References
| 1. Kim D, Kim YG, Seo JH, Shin KJ.. (2016) Identification and characterization of potent, selective and metabolically stable IKKβ inhibitor., 26 (4): [PMID:26826731] [10.1016/j.bmcl.2016.01.065] |
Source
Source(1):