ID: ALA3251696
Chembl Id: CHEMBL3251696
PubChem CID: 90655732
Max Phase: Preclinical
Molecular Formula: C10H20N2O4
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)C(O)[C@@H](C)N)C(=O)O
Standard InChI: InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(13)6(3)11/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8?/m1/s1
Standard InChI Key: QWZGTXZPONEQQQ-KVARREAHSA-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: 232.28 | Molecular Weight (Monoisotopic): 232.1423 | AlogP: -0.69 | #Rotatable Bonds: 6 |
| 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: 3.84 | CX Basic pKa: 8.73 | CX LogP: -2.76 | CX LogD: -2.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 0.45 |
| 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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