| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3341760
Max Phase: Preclinical
Molecular Formula: C27H30O17
Molecular Weight: 626.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]2(O)C(=O)O/C=C(\C(=O)O)c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C27H30O17/c1-38-13-5-9(3-4-12(13)29)10(22(33)34)7-41-26(36)27(37)16-15(20-21(27)43-20)11(23(35)39-2)8-40-24(16)44-25-19(32)18(31)17(30)14(6-28)42-25/h3-5,7-8,14-21,24-25,28-32,37H,6H2,1-2H3,(H,33,34)/b10-7-/t14-,15-,16-,17-,18+,19-,20+,21+,24+,25+,27+/m1/s1
Standard InChI Key: MHXHFEYHEPYROS-LINZIYSPSA-N
Associated Targets(Human)
Proto-oncogene c-JUN 434 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: 626.52 | Molecular Weight (Monoisotopic): 626.1483 | AlogP: -2.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 260.73 | Molecular Species: ACID | HBA: 16 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.05 | CX Basic pKa: | CX LogP: -1.86 | CX LogD: -5.39 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.06 | Np Likeness Score: 2.01 |
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):