| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA592729
Max Phase: Preclinical
Molecular Formula: C26H24O4
Molecular Weight: 400.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCCc2ccc(OC(=O)c3ccccc3)c(c2)Oc2ccc(cc2)CC1
Standard InChI: InChI=1S/C26H24O4/c27-22-9-5-4-6-20-13-17-24(30-26(28)21-7-2-1-3-8-21)25(18-20)29-23-15-11-19(10-14-22)12-16-23/h1-3,7-8,11-13,15-18H,4-6,9-10,14H2
Standard InChI Key: BCRAKQQCVLNSSN-UHFFFAOYSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
J774.1 238 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 400.47 | Molecular Weight (Monoisotopic): 400.1675 | AlogP: 5.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: 1.33 |
References
| 1. Morita H, Deguchi J, Motegi Y, Sato S, Aoyama C, Takeo J, Shiro M, Hirasawa Y.. (2010) Cyclic diarylheptanoids as Na+-glucose cotransporter (SGLT) inhibitors from Acer nikoense., 20 (3): [PMID:20036535] [10.1016/j.bmcl.2009.12.036] |
| 2. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D.. (2016) Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives., 26 (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075] |
Source
Source(1):