| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2322553
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCC(=O)Nc2ccc(CC(=O)O)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
Standard InChI: InChI=1S/C27H27NO6/c1-15-18(9-10-24(29)28-17-7-5-16(6-8-17)11-25(30)31)26(32)34-23-13-22-20(12-19(15)23)21(14-33-22)27(2,3)4/h5-8,12-14H,9-11H2,1-4H3,(H,28,29)(H,30,31)
Standard InChI Key: XTSYLEVRDGDOOB-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p105 subunit 1459 Activities
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: 461.51 | Molecular Weight (Monoisotopic): 461.1838 | AlogP: 5.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.75 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.56 |
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):