| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3752459
Max Phase: Preclinical
Molecular Formula: C8H10N2O3
Molecular Weight: 182.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C(=O)O)c(C)nc1CO
Standard InChI: InChI=1S/C8H10N2O3/c1-4-6(3-11)9-5(2)7(10-4)8(12)13/h11H,3H2,1-2H3,(H,12,13)
Standard InChI Key: PHNKNJUOTGXFNU-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: 182.18 | Molecular Weight (Monoisotopic): 182.0691 | AlogP: 0.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.31 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 0.17 | CX LogP: -0.84 | CX LogD: -4.28 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -0.25 |
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):