ID: ALA3358960
Chembl Id: CHEMBL3358960
PubChem CID: 24862104
Max Phase: Preclinical
Molecular Formula: C20H30O5
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)[C@@H](O)CC[C@@]4(C)C(=O)O)(COC1=O)C2
Standard InChI: InChI=1S/C20H30O5/c1-17-7-4-13-19(3)12(18(2,15(22)23)8-6-14(19)21)5-9-20(13,10-17)11-25-16(17)24/h12-14,21H,4-11H2,1-3H3,(H,22,23)/t12-,13+,14+,17+,18-,19-,20-/m1/s1
Standard InChI Key: GWEOMVLJOZCRGT-VOLALLRDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.46 | Molecular Weight (Monoisotopic): 350.2093 | AlogP: 3.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.43 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 0.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: 3.08 |
| 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(1):
