| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3752942
Max Phase: Preclinical
Molecular Formula: C14H20N2O8
Molecular Weight: 344.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)nc1CO
Standard InChI: InChI=1S/C14H20N2O8/c1-5-7(3-17)15-6(2)8(16-5)4-23-14-11(20)9(18)10(19)12(24-14)13(21)22/h9-12,14,17-20H,3-4H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1
Standard InChI Key: DXCZOYCFPGJFET-BYNIDDHOSA-N
Associated Targets(non-human)
Heart 1007 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: 344.32 | Molecular Weight (Monoisotopic): 344.1220 | AlogP: -2.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 162.46 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.91 | CX Basic pKa: 1.53 | CX LogP: -3.02 | CX LogD: -6.51 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: 1.00 |
References
| 1. Zhu HH, Chen YQ, Cheng D, Li W, Wang TL, Wen HM, Chen L, Liu J.. (2016) Synthesis and positive inotropic activity evaluation of liguzinediol metabolites., 26 (3): [PMID:26725025] [10.1016/j.bmcl.2015.12.072] |
| 2. Zhu HH, Chen YQ, Cheng D, Li W, Wang TL, Wen HM, Chen L, Liu J.. (2016) Synthesis and positive inotropic activity evaluation of liguzinediol metabolites., 26 (3): [PMID:26725025] [10.1016/j.bmcl.2015.12.072] |
Source
Source(1):