| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322557
Max Phase: Preclinical
Molecular Formula: C23H27NO6
Molecular Weight: 413.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
Standard InChI: InChI=1S/C23H27NO6/c1-12-14-9-16-17(23(3,4)5)11-29-20(16)13(2)21(14)30-22(28)15(12)10-18(25)24-8-6-7-19(26)27/h9,11H,6-8,10H2,1-5H3,(H,24,25)(H,26,27)
Standard InChI Key: DCSUCCHMWJMUTF-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p105 subunit 1459 Activities
Molecule Features
| Natural Product: Yes | 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: 413.47 | Molecular Weight (Monoisotopic): 413.1838 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.75 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: -0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.44 |
References
| 1. Marzaro G, Guiotto A, Borgatti M, Finotti A, Gambari R, Breveglieri G, Chilin A.. (2013) Psoralen derivatives as inhibitors of NF-κB/DNA interaction: synthesis, molecular modeling, 3D-QSAR, and biological evaluation., 56 (5): [PMID:23414143] [10.1021/jm3009647] |
Source
Source(1):