| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760979
Max Phase: Preclinical
Molecular Formula: C23H27NO5
Molecular Weight: 397.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCNC(=O)[C@H]1[C@H]2[C@@]3(C=C[C@H](O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C
Standard InChI: InChI=1S/C23H27NO5/c1-4-5-10-24-18(26)16-17-20(3)15(25)7-9-23(17,29-19(20)27)14-6-8-22(28)12-21(14,16)11-13(22)2/h1,7,9,14-17,25,28H,2,5-6,8,10-12H2,3H3,(H,24,26)/t14-,15+,16-,17-,20-,21+,22+,23-/m1/s1
Standard InChI Key: YAHMHRJVDUWEMN-YUGIPULTSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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: 397.47 | Molecular Weight (Monoisotopic): 397.1889 | AlogP: 1.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: 2.69 |
References
| 1. Annand JR,Henderson AR,Cole KS,Maurais AJ,Becerra J,Liu Y,Weerapana E,Koehler AN,Mapp AK,Schindler CS. (2020) Gibberellin JRA-003: A Selective Inhibitor of Nuclear Translocation of IKKα., 11 (10): [PMID:33062173] [10.1021/acsmedchemlett.9b00613] |
Source
Source(1):