| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314413
Max Phase: Preclinical
Molecular Formula: C12H14N2OS
Molecular Weight: 234.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(=O)NCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C12H14N2OS/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)
Standard InChI Key: UFBJIWZJGBIRMB-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated L-type calcium channel 1164 Activities
Molecule Features
| Natural Product: Yes | 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: 234.32 | Molecular Weight (Monoisotopic): 234.0827 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.86 | Np Likeness Score: -0.52 |
References
| 1. Cuong NM, Khanh PN, Huyen PT, Duc HV, Huong TT, Ha VT, Durante M, Sgaragli G, Fusi F.. (2014) Vascular L-type Ca²⁺ channel blocking activity of sulfur-containing indole alkaloids from Glycosmis petelotii., 77 (7): [PMID:24949913] [10.1021/np500076v] |
Source
Source(1):