ID: ALA3337629
Chembl Id: CHEMBL3337629
PubChem CID: 14737533
Max Phase: Preclinical
Molecular Formula: C14H20ClNO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)C(=O)C(CN(C)C)CC2.Cl
Standard InChI: InChI=1S/C14H19NO2.ClH/c1-15(2)9-11-5-4-10-6-7-12(17-3)8-13(10)14(11)16;/h6-8,11H,4-5,9H2,1-3H3;1H
Standard InChI Key: SGKDKUMOERQPSW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 233.31 | Molecular Weight (Monoisotopic): 233.1416 | AlogP: 2.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.53 | CX LogP: 2.09 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: 0.07 |
| 1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD.. (2014) Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases., 24 (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047] |
Source(1):
