| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2205124
Max Phase: Preclinical
Molecular Formula: C33H35N3O4
Molecular Weight: 537.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(Cc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(-c3ccc(OC)cc3)cc2)cc1
Standard InChI: InChI=1S/C33H35N3O4/c1-33(2,3)35-31(37)30(25-11-9-23(10-12-25)24-13-17-28(39-4)18-14-24)36(22-27-8-6-7-21-34-27)32(38)26-15-19-29(40-5)20-16-26/h6-21,30H,22H2,1-5H3,(H,35,37)
Standard InChI Key: SVZGSFYZIKPEDG-UHFFFAOYSA-N
Associated Targets(non-human)
Inhibitor of nuclear factor kappa-B kinase subunit beta 81 Activities
MAP kinase p38 226 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 537.66 | Molecular Weight (Monoisotopic): 537.2628 | AlogP: 6.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.13 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.33 |
References
| 1. Kravchenko VV, Gloeckner C, Stowe GN, Kang YJ, Tobias PS, Mathison JC, Ulevitch RJ, Kaufmann GF, Janda KD.. (2012) The use of small molecule probes to study spatially separated stimulus-induced signaling pathways., 22 (5): [PMID:22300658] [10.1016/j.bmcl.2012.01.024] |
Source
Source(1):