ID: ALA1160738
Chembl Id: CHEMBL1160738
Cas Number: 20879-16-7
PubChem CID: 443400
Max Phase: Preclinical
Molecular Formula: C11H15Cl2NO
Molecular Weight: 248.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1
Standard InChI Key: VKMGSWIFEHZQRS-NSHDSACASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 248.15 | Molecular Weight (Monoisotopic): 247.0531 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.51 | CX LogP: 2.88 | CX LogD: 0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.86 | Np Likeness Score: -0.75 |
| 1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H.. (1986) Mapping the turkey erythrocyte beta receptor: a distance geometry approach., 29 (2): [PMID:3005570] [10.1021/jm00152a017] |
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