ID: ALA423055
Chembl Id: CHEMBL423055
PubChem CID: 44372171
Max Phase: Preclinical
Molecular Formula: C22H31N3O4
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)NCCCCC(C)NCC(O)c2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C22H31N3O4/c1-15-6-9-18(10-7-15)25-22(29)23-12-4-3-5-16(2)24-14-21(28)17-8-11-19(26)20(27)13-17/h6-11,13,16,21,24,26-28H,3-5,12,14H2,1-2H3,(H2,23,25,29)
Standard InChI Key: BORFATDBQZJMKK-UHFFFAOYSA-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: 401.51 | Molecular Weight (Monoisotopic): 401.2315 | AlogP: 3.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.85 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 12.63 | CX LogP: 2.24 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.51 |
| 1. Reitz AB, Sonveaux E, Rosenkranz RP, Verlander MS, Melmon KL, Hoffman BB, Akita Y, Castagnoli N, Goodman M.. (1985) Conjugates of catecholamines. 5. Synthesis and beta-adrenergic activity of N-(aminoalkyl)norepinephrine derivatives., 28 (5): [PMID:2859372] [10.1021/jm50001a017] |
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