ID: ALA1221950
Chembl Id: CHEMBL1221950
PubChem CID: 49864496
Max Phase: Preclinical
Molecular Formula: C15H29N3O4
Molecular Weight: 315.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCN)C(=O)O
Standard InChI: InChI=1S/C15H29N3O4/c1-9(2)7-11(17-13(19)5-6-16)14(20)18-12(15(21)22)8-10(3)4/h9-12H,5-8,16H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
Standard InChI Key: LNQDVDAWSHFQEN-RYUDHWBXSA-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: 315.41 | Molecular Weight (Monoisotopic): 315.2158 | AlogP: 0.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.52 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.84 | CX Basic pKa: 9.12 | CX LogP: -1.74 | CX LogD: -1.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.12 |
| 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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