ID: ALA1222050
Chembl Id: CHEMBL1222050
PubChem CID: 49864541
Max Phase: Preclinical
Molecular Formula: C11H22N2O3
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CCCCN)C(=O)O
Standard InChI: InChI=1S/C11H22N2O3/c1-8(2)7-9(11(15)16)13-10(14)5-3-4-6-12/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
Standard InChI Key: JEBSBFGNYUQVSY-VIFPVBQESA-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: 230.31 | Molecular Weight (Monoisotopic): 230.1630 | AlogP: 0.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: 9.91 | CX LogP: -1.72 | CX LogD: -1.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.54 | Np Likeness Score: 0.29 |
| 1. Van Zeebroeck G, Bonini BM, Versele M, Thevelein JM.. (2009) Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor., 5 (1): [PMID:19060912] [10.1038/nchembio.132] |
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