| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3221572
Max Phase: Preclinical
Molecular Formula: C18H25ClN4S
Molecular Weight: 364.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCC(CNC(=S)c2cc(Cl)cc3[nH]cnc23)CC1
Standard InChI: InChI=1S/C18H25ClN4S/c1-2-3-6-23-7-4-13(5-8-23)11-20-18(24)15-9-14(19)10-16-17(15)22-12-21-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)(H,21,22)
Standard InChI Key: DIOOXYJEEWCJHX-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 653 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: 364.95 | Molecular Weight (Monoisotopic): 364.1488 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.95 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 9.79 | CX LogP: 3.48 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.50 |
References
| 1. Gonzalez A, Murcia M, Benhamu B, Campillo M, Lopez-Rodriguez ML, Pardo L. (2011) The importance of solvation in the design of ligands targeting membrane proteins, 2 (3): [10.1039/C0MD00258E] |
Source
Source(1):