ID: ALA1221890
Chembl Id: CHEMBL1221890
Cas Number: 37460-22-3
PubChem CID: 7019039
Max Phase: Preclinical
Molecular Formula: C8H15N3O4
Molecular Weight: 217.22
Molecule Type: Protein
Associated Items:
Synonyms: Ala-Gly-Ala | H-ALA-GLY-ALA-OH|Ala-Gly-Ala|37460-22-3|(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoic Acid|L-alanyl-glycyl-L-alanine|alanyl-glycylalanine|Alanyl-glycyl-alanine|SCHEMBL2555751|CHEMBL1221890|CHEBI:158170|HY-P4242|MFCD00190743|CS-0653318|(S)-2-(2-((S)-2-aminopropanamido)acetamido)propanoic acid
Canonical SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C8H15N3O4/c1-4(9)7(13)10-3-6(12)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
Standard InChI Key: ZVFVBBGVOILKPO-WHFBIAKZSA-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: Protein | 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: 217.22 | Molecular Weight (Monoisotopic): 217.1063 | AlogP: -1.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.52 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.88 | CX Basic pKa: 8.09 | CX LogP: -4.49 | CX LogD: -4.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.43 | Np Likeness Score: -0.69 |
| 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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