| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358958
Max Phase: Preclinical
Molecular Formula: C20H30O5
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC(=O)O[C@@](CO)(CC[C@H]12)C3
Standard InChI: InChI=1S/C20H30O5/c1-17-6-3-7-18(2,16(23)24)13(17)4-8-19-10-15(22)25-20(11-19,12-21)9-5-14(17)19/h13-14,21H,3-12H2,1-2H3,(H,23,24)/t13-,14-,17+,18+,19-,20-/m0/s1
Standard InChI Key: XVRICXOPBQUECJ-ABYZYQIESA-N
Associated Targets(non-human)
Transcription factor AP-1 36 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: 350.46 | Molecular Weight (Monoisotopic): 350.2093 | AlogP: 3.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.38 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: -0.22 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 2.58 |
References
| 1. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
Source
Source(1):