ID: ALA1160721
Chembl Id: CHEMBL1160721
PubChem CID: 44329204
Max Phase: Preclinical
Molecular Formula: C10H15NO3
Molecular Weight: 197.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC[C@H](O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C10H15NO3/c1-2-11-6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10-14H,2,6H2,1H3/t10-/m0/s1
Standard InChI Key: IYLZZNHDXBTZMO-JTQLQIEISA-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: 197.23 | Molecular Weight (Monoisotopic): 197.1052 | AlogP: 0.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.75 | CX Basic pKa: 8.94 | CX LogP: -0.12 | CX LogD: -1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.54 | Np Likeness Score: 0.65 |
| 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] |
Source(1):
