| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3753768
Max Phase: Preclinical
Molecular Formula: C11H17N3O3S
Molecular Weight: 271.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(CSCC(N)C(=O)O)c(C)nc1CO
Standard InChI: InChI=1S/C11H17N3O3S/c1-6-9(3-15)13-7(2)10(14-6)5-18-4-8(12)11(16)17/h8,15H,3-5,12H2,1-2H3,(H,16,17)
Standard InChI Key: MZGJVQRAFRHYJF-UHFFFAOYSA-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: 271.34 | Molecular Weight (Monoisotopic): 271.0991 | AlogP: 0.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.33 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: 9.13 | CX LogP: -3.77 | CX LogD: -3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.06 |
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):