| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314412
Max Phase: Preclinical
Molecular Formula: C13H16N2OS
Molecular Weight: 248.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(=O)N(C)CCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C13H16N2OS/c1-15(13(16)17-2)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3
Standard InChI Key: ASGGNXXOFLVYSB-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: 248.35 | Molecular Weight (Monoisotopic): 248.0983 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.91 | Np Likeness Score: -0.29 |
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):