ID: ALA1222262
Chembl Id: CHEMBL1222262
Cas Number: 20274-80-0
PubChem CID: 7020110
Max Phase: Preclinical
Molecular Formula: C15H29N3O4
Molecular Weight: 315.41
Molecule Type: Protein
Associated Items:
Synonyms: Leu-Leu-Ala | H-LEU-LEU-ALA-OH|Leu-Leu-Ala|20274-80-0|leucyl-leucyl-alanine|L-leucyl-L-leucyl-L-alanine|CHEBI:73565|(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid|(S)-2-((S)-2-((S)-2-Amino-4-methylpentanamido)-4-methylpentanamido)Propanoic acid|L-Leu-L-Leu-L-Ala|L-L-A|SCHEMBL3303883|CHEMBL1222262|MFCD00238020|Q27140628|LLA
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C15H29N3O4/c1-8(2)6-11(16)13(19)18-12(7-9(3)4)14(20)17-10(5)15(21)22/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1
Standard InChI Key: TZSUCEBCSBUMDP-SRVKXCTJSA-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: 315.41 | Molecular Weight (Monoisotopic): 315.2158 | AlogP: 0.48 | #Rotatable Bonds: 9 |
| 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: 4.01 | CX Basic pKa: 8.13 | CX LogP: -1.41 | CX LogD: -1.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 0.26 |
| 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] |
Source(1):
