ID: ALA3358961
Chembl Id: CHEMBL3358961
PubChem CID: 118723181
Max Phase: Preclinical
Molecular Formula: C20H31NO5
Molecular Weight: 365.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]12CC[C@@H]3[C@@](C/C1=N\O)(C2)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CC[C@@]1(C)C(=O)O
Standard InChI: InChI=1S/C20H31NO5/c1-17-6-4-11-19(3)12(18(2,16(24)25)7-5-14(19)22)8-15(23)20(11,10-17)9-13(17)21-26/h11-12,14-15,22-23,26H,4-10H2,1-3H3,(H,24,25)/b21-13+/t11-,12+,14-,15+,17-,18+,19-,20+/m0/s1
Standard InChI Key: MCJGOGRAXPWPHV-NLXIMRLJSA-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: 365.47 | Molecular Weight (Monoisotopic): 365.2202 | AlogP: 2.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.35 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.36 | CX Basic pKa: 0.89 | CX LogP: 2.05 | CX LogD: -0.87 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: 2.85 |
| 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):
