ID: ALA4213294
Chembl Id: CHEMBL4213294
Cas Number: 943117-99-5
PubChem CID: 16793964
Max Phase: Preclinical
Molecular Formula: C12H17NO
Molecular Weight: 191.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1ccccc1OC1CCCC1
Standard InChI: InChI=1S/C12H17NO/c13-9-10-5-1-4-8-12(10)14-11-6-2-3-7-11/h1,4-5,8,11H,2-3,6-7,9,13H2
Standard InChI Key: NYCBHEMCYMXECF-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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.75 | CX LogP: 2.30 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.80 | Np Likeness Score: -0.02 |
| 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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