ID: ALA3764641
Chembl Id: CHEMBL3764641
PubChem CID: 71656001
Max Phase: Preclinical
Molecular Formula: C33H36N4O4S2
Molecular Weight: 616.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(=O)N(C)C)cc5)cc4)SC3=S)cc2)CC1
Standard InChI: InChI=1S/C33H36N4O4S2/c1-34(2)31(38)25-7-13-29(14-8-25)41-28-11-5-24(6-12-28)23-30-32(39)37(33(42)43-30)26-9-15-27(16-10-26)40-22-4-17-36-20-18-35(3)19-21-36/h5-16,23H,4,17-22H2,1-3H3/b30-23-
Standard InChI Key: VNQDDDXWQSBTRK-WMMMYUQOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 616.81 | Molecular Weight (Monoisotopic): 616.2178 | AlogP: 5.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 65.56 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 5.19 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -1.60 |
| 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] |
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