ID: ALA3251695
Chembl Id: CHEMBL3251695
PubChem CID: 90655739
Max Phase: Preclinical
Molecular Formula: C9H18N2O4
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](O)CN)C(=O)O
Standard InChI: InChI=1S/C9H18N2O4/c1-5(2)3-6(9(14)15)11-8(13)7(12)4-10/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7+/m0/s1
Standard InChI Key: BIYDZHKIVFQYDX-NKWVEPMBSA-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: 218.25 | Molecular Weight (Monoisotopic): 218.1267 | AlogP: -1.08 | #Rotatable Bonds: 6 |
| 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: 3.77 | CX Basic pKa: 8.49 | CX LogP: -3.17 | CX LogD: -3.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: 0.78 |
| 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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