ID: ALA1173772
Chembl Id: CHEMBL1173772
PubChem CID: 46837922
Max Phase: Preclinical
Molecular Formula: C14H20ClNO2
Molecular Weight: 269.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C14H20ClNO2/c1-4-12-14(17,18-9-13(2,3)16-12)10-6-5-7-11(15)8-10/h5-8,12,16-17H,4,9H2,1-3H3/t12-,14-/m0/s1
Standard InChI Key: LYDZRRKPDGFEON-JSGCOSHPSA-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: 269.77 | Molecular Weight (Monoisotopic): 269.1183 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.75 | CX Basic pKa: 7.76 | CX LogP: 3.42 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: 0.29 |
| 1. Lukas RJ, Muresan AZ, Damaj MI, Blough BE, Huang X, Navarro HA, Mascarella SW, Eaton JB, Marxer-Miller SK, Carroll FI.. (2010) Synthesis and characterization of in vitro and in vivo profiles of hydroxybupropion analogues: aids to smoking cessation., 53 (12): [PMID:20509659] [10.1021/jm1003232] |
| 2. Carroll FI, Muresan AZ, Blough BE, Navarro HA, Mascarella SW, Eaton JB, Huang X, Damaj MI, Lukas RJ.. (2011) Synthesis of 2-(substituted phenyl)-3,5,5-trimethylmorpholine analogues and their effects on monoamine uptake, nicotinic acetylcholine receptor function, and behavioral effects of nicotine., 54 (5): [PMID:21319801] [10.1021/jm1014555] |
Source(1):
