| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA572017
Max Phase: Preclinical
Molecular Formula: C24H28O13
Molecular Weight: 524.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2'-Epifraxamoside
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C=C1/[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C24H28O13/c1-2-11-12-6-18(27)34-8-16(10-3-4-14(25)15(26)5-10)33-9-17-19(28)20(29)21(30)24(36-17)37-23(11)35-7-13(12)22(31)32/h2-5,7,12,16-17,19-21,23-26,28-30H,6,8-9H2,1H3,(H,31,32)/b11-2+/t12-,16+,17+,19+,20-,21+,23-,24-/m0/s1
Standard InChI Key: HYGUFHOLLCKYHM-BASFMAEZSA-N
Associated Targets(non-human)
Transcription factor HES-1 13 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: 524.48 | Molecular Weight (Monoisotopic): 524.1530 | AlogP: -0.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 201.67 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: 1.86 |
References
| 1. Arai MA, Masada A, Ohtsuka T, Kageyama R, Ishibashi M.. (2009) The first Hes1 dimer inhibitors from natural products., 19 (19): [PMID:19716294] [10.1016/j.bmcl.2009.07.146] |
Source
Source(1):