ID: ALA2253498
Max Phase: Preclinical
Molecular Formula: C14H21N3O4
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc1
Standard InChI: InChI=1S/C14H21N3O4/c15-10-4-6-11(7-5-10)21-9-13(18)17-8-2-1-3-12(16)14(19)20/h4-7,12H,1-3,8-9,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1
Standard InChI Key: OYJPDXBKIIINGM-LBPRGKRZSA-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: 295.34 | Molecular Weight (Monoisotopic): 295.1532 | AlogP: 0.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 127.67 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 9.53 | CX LogP: -2.47 | CX LogD: -2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -0.34 |
| 1. Chollet JF, Delétage C, Faucher M, Miginiac L, Bonnemain JL.. (1997) Synthesis and structure-activity relationships of some pesticides with an alpha-amino acid function., 1336 (2): [PMID:9305806] [10.1016/s0304-4165(97)00041-x] |
Source(1):
