ID: ALA436353
Chembl Id: CHEMBL436353
Cas Number: 58337-01-2
PubChem CID: 11515702
Max Phase: Preclinical
Molecular Formula: C17H33N3O4
Molecular Weight: 343.47
Molecule Type: Protein
Associated Items:
Synonyms: Leu-Val-Leu | Leu-Val-Leu|Leucyl-valyl-leucine|58337-01-2|L-Leucyl-L-valyl-L-leucine|CHEMBL436353|DTXSID40467916|CHEBI:159646|(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)O
Standard InChI: InChI=1S/C17H33N3O4/c1-9(2)7-12(18)15(21)20-14(11(5)6)16(22)19-13(17(23)24)8-10(3)4/h9-14H,7-8,18H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14-/m0/s1
Standard InChI Key: FPPCCQGECVKLDY-IHRRRGAJSA-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: 343.47 | Molecular Weight (Monoisotopic): 343.2471 | AlogP: 1.12 | #Rotatable Bonds: 10 |
| 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: 4.11 | CX Basic pKa: 8.13 | CX LogP: -0.52 | CX LogD: -0.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 0.28 |
| 1. Asao M, Iwamura H, Akamatsu M, Fujita T.. (1987) Quantitative structure-activity relationships of the bitter thresholds of amino acids, peptides, and their derivatives., 30 (10): [PMID:3656360] [10.1021/jm00393a031] |
| 2. 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):
