ID: ALA3251697
Chembl Id: CHEMBL3251697
PubChem CID: 90655731
Max Phase: Preclinical
Molecular Formula: C13H26N2O4
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)C(O)[C@H](N)CC(C)C)C(=O)O
Standard InChI: InChI=1S/C13H26N2O4/c1-7(2)5-9(14)11(16)12(17)15-10(13(18)19)6-8(3)4/h7-11,16H,5-6,14H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1
Standard InChI Key: GPOZZLLZFGFHTR-JKIOLJMWSA-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: 274.36 | Molecular Weight (Monoisotopic): 274.1893 | AlogP: 0.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.99 | CX Basic pKa: 8.77 | CX LogP: -1.50 | CX LogD: -1.52 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: 0.50 |
| 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] |
Source(1):
