ID: ALA3251678
Chembl Id: CHEMBL3251678
PubChem CID: 90655735
Max Phase: Preclinical
Molecular Formula: C14H20N2O4
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCCC(=O)O
Standard InChI: InChI=1S/C14H20N2O4/c15-11(9-10-5-2-1-3-6-10)13(19)14(20)16-8-4-7-12(17)18/h1-3,5-6,11,13,19H,4,7-9,15H2,(H,16,20)(H,17,18)/t11-,13+/m1/s1
Standard InChI Key: HUUADXVGZMURDF-YPMHNXCESA-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: 280.32 | Molecular Weight (Monoisotopic): 280.1423 | AlogP: -0.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.05 | CX Basic pKa: 8.35 | CX LogP: -2.40 | CX LogD: -2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.13 |
| 1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T.. (1977) Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B., 20 (4): [PMID:850237] [10.1021/jm00214a010] |
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