| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA360077
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
Standard InChI: InChI=1S/C17H18N4O/c18-9-14-13(11-4-3-7-20-10-11)8-15(21-17(14)19)12-5-1-2-6-16(12)22/h1-2,5-6,8,11,20,22H,3-4,7,10H2,(H2,19,21)
Standard InChI Key: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PBMC 10003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 294.36 | Molecular Weight (Monoisotopic): 294.1481 | AlogP: 2.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.96 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: 9.85 | CX LogP: 1.13 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.45 |
References
| 1. Murata T, Shimada M, Sakakibara S, Yoshino T, Masuda T, Shintani T, Sato H, Koriyama Y, Fukushima K, Nunami N, Yamauchi M, Fuchikami K, Komura H, Watanabe A, Ziegelbauer KB, Bacon KB, Lowinger TB.. (2004) Synthesis and structure-activity relationships of novel IKK-beta inhibitors. Part 3: Orally active anti-inflammatory agents., 14 (15): [PMID:15225718] [10.1016/j.bmcl.2004.05.041] |
| 2. Murata T, Shimada M, Kadono H, Sakakibara S, Yoshino T, Masuda T, Shimazaki M, Shintani T, Fuchikami K, Bacon KB, Ziegelbauer KB, Lowinger TB.. (2004) Synthesis and structure-activity relationships of novel IKK-beta inhibitors. Part 2: Improvement of in vitro activity., 14 (15): [PMID:15225717] [10.1016/j.bmcl.2004.05.040] |
| 3. Nagarajan S, Choo H, Cho YS, Oh KS, Lee BH, Shin KJ, Pae AN.. (2010) IKKbeta inhibitors identification part II: ligand and structure-based virtual screening., 18 (11): [PMID:20488717] [10.1016/j.bmc.2010.04.030] |
| 4. Kim S, Jung JK, Lee HS, Kim Y, Kim J, Choi K, Baek DJ, Moon B, Oh KS, Lee BH, Shin KJ, Pae AN, Nam G, Roh EJ, Cho YS, Choo H.. (2011) Discovery of piperidinyl aminopyrimidine derivatives as IKK-2 inhibitors., 21 (10): [PMID:21489792] [10.1016/j.bmcl.2011.03.044] |
| 5. Song H, Lee YS, Roh EJ, Seo JH, Oh KS, Lee BH, Han H, Shin KJ.. (2012) Discovery of potent and selective rhodanine type IKKβ inhibitors by hit-to-lead strategy., 22 (17): [PMID:22858099] [10.1016/j.bmcl.2012.06.088] |
| 6. Huang JJ, Wu XW, Jia JM, Guo XK, Xue X, Jiang ZY, Zhang SL, Zhang XJ, Sun HP, You QD.. (2013) Novel IKKβ inhibitors discovery based on the co-crystal structure by using binding-conformation-based and ligand-based method., 63 [PMID:23501112] [10.1016/j.ejmech.2013.01.045] |
Source
Source(1):