ID: ALA1160699
Chembl Id: CHEMBL1160699
Cas Number: 29170-05-6
PubChem CID: 44328889
Max Phase: Preclinical
Molecular Formula: C11H17NO2
Molecular Weight: 195.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC[C@H](O)c1ccc(O)cc1
Standard InChI: InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/t11-/m0/s1
Standard InChI Key: MPCPSVWSWKWJLO-NSHDSACASA-N
| 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: 195.26 | Molecular Weight (Monoisotopic): 195.1259 | AlogP: 1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.23 | CX Basic pKa: 9.84 | CX LogP: 0.63 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.68 | Np Likeness Score: 0.21 |
| 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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