| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3785278
Max Phase: Preclinical
Molecular Formula: C17H24N4O3S
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1CC2(C=N1)CCCC2
Standard InChI: InChI=1S/C17H24N4O3S/c1-3-18-16(21-13-17(12-19-21)9-4-5-10-17)20-25(22,23)15-8-6-7-14(11-15)24-2/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,18,20)
Standard InChI Key: MTWIVDFPOVDEGP-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 Activities
Associated Targets(non-human)
LLC-PK1 2135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 364.47 | Molecular Weight (Monoisotopic): 364.1569 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 2.83 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.75 |
References
| 1. van Loevezijn A, Venhorst J, Iwema Bakker WI, Lange JH, de Looff W, Henzen R, de Vries J, van de Woestijne RP, den Hartog AP, Verhoog S, van der Neut MA, de Bruin NM, Kruse CG.. (2016) Optimization of N'-(arylsulfonyl)pyrazoline-1-carboxamidines by exploiting a novel interaction site in the 5-HT6 antagonistic binding pocket., 26 (6): [PMID:26876931] [10.1016/j.bmcl.2016.02.001] |
Source
Source(1):