| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3221571
Max Phase: Preclinical
Molecular Formula: C18H26N4S
Molecular Weight: 330.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCC(CNC(=S)c2cccc3[nH]cnc23)CC1
Standard InChI: InChI=1S/C18H26N4S/c1-2-3-9-22-10-7-14(8-11-22)12-19-18(23)15-5-4-6-16-17(15)21-13-20-16/h4-6,13-14H,2-3,7-12H2,1H3,(H,19,23)(H,20,21)
Standard InChI Key: AEOAISJQAMBBOS-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: 330.50 | Molecular Weight (Monoisotopic): 330.1878 | AlogP: 3.34 | #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: 11.74 | CX Basic pKa: 9.80 | CX LogP: 3.03 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.28 |
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):