ID: ALA1160731
Chembl Id: CHEMBL1160731
Cas Number: 99396-49-3
PubChem CID: 44329260
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC[C@H](O)c1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C14H18N2O2/c1-9(2)16-8-13(18)10-5-6-12(17)14-11(10)4-3-7-15-14/h3-7,9,13,16-18H,8H2,1-2H3/t13-/m0/s1
Standard InChI Key: RSDQHEMTUCMUPQ-ZDUSSCGKSA-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: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.38 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.70 | CX Basic pKa: 9.81 | CX LogP: 0.55 | CX LogD: -0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.11 |
| 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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