ID: ALA4204964
Chembl Id: CHEMBL4204964
PubChem CID: 75362794
Max Phase: Preclinical
Molecular Formula: C18H27NO4
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCCOc1ccc2c(c1)OCO2)C1CCC(CO)CC1
Standard InChI: InChI=1S/C18H27NO4/c1-19(15-5-3-14(12-20)4-6-15)9-2-10-21-16-7-8-17-18(11-16)23-13-22-17/h7-8,11,14-15,20H,2-6,9-10,12-13H2,1H3
Standard InChI Key: ODWXQQLAWRIMLV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 321.42 | Molecular Weight (Monoisotopic): 321.1940 | AlogP: 2.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.26 | CX LogP: 2.24 | CX LogD: -0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.56 |
| 1. Dietrich RC, Alberca LN, Ruiz MD, Palestro PH, Carrillo C, Talevi A, Gavernet L.. (2018) Identification of cisapride as new inhibitor of putrescine uptake in Trypanosoma cruzi by combined ligand- and structure-based virtual screening., 149 [PMID:29494842] [10.1016/j.ejmech.2018.02.006] |
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