ID: ALA3341961
Chembl Id: CHEMBL3341961
PubChem CID: 118716171
Max Phase: Preclinical
Molecular Formula: C28H32O16
Molecular Weight: 624.55
Molecule Type: Small molecule
Associated Items:
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]1C(C)=C[C@@]2(O)C(=O)O/C=C(\C(=O)O)c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C28H32O16/c1-11-7-28(38,27(37)42-9-13(23(34)35)12-4-5-15(30)16(6-12)39-2)19-18(11)14(24(36)40-3)10-41-25(19)44-26-22(33)21(32)20(31)17(8-29)43-26/h4-7,9-10,17-22,25-26,29-33,38H,8H2,1-3H3,(H,34,35)/b13-9-/t17-,18+,19-,20-,21+,22-,25+,26+,28+/m1/s1
Standard InChI Key: OVUWTNUENVLBAA-YQPFGPHGSA-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: 624.55 | Molecular Weight (Monoisotopic): 624.1690 | AlogP: -1.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 248.20 | Molecular Species: ACID | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.20 | CX Basic pKa: ┄ | CX LogP: -0.91 | CX LogD: -4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.07 | Np Likeness Score: 1.77 |
| 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] |
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