ID: ALA3358959
Chembl Id: CHEMBL3358959
PubChem CID: 24862105
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(COC1=O)C2
Standard InChI: InChI=1S/C20H30O4/c1-17-9-5-14-18(2)7-4-8-19(3,15(21)22)13(18)6-10-20(14,11-17)12-24-16(17)23/h13-14H,4-12H2,1-3H3,(H,21,22)/t13-,14-,17-,18+,19+,20+/m0/s1
Standard InChI Key: FUMGUTQYADOMBS-XYTVEFIISA-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: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 4.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.53 | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 1.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 2.89 |
| 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):
