ID: ALA1221892
Chembl Id: CHEMBL1221892
Cas Number: 32204-61-8
PubChem CID: 49864477
Max Phase: Preclinical
Molecular Formula: C10H19N3O4
Molecular Weight: 245.28
Molecule Type: Protein
Associated Items:
Synonyms: Ala-Gly-Val | Ala-Gly-Val|Alanyl-glycyl-valine|32204-61-8|L-Alanylglycyl-L-valine|L-Alanyl-glycyl-L-valine|CHEMBL1221892|DTXSID30678812|CHEBI:158200|(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
Canonical SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)O
Standard InChI: InChI=1S/C10H19N3O4/c1-5(2)8(10(16)17)13-7(14)4-12-9(15)6(3)11/h5-6,8H,4,11H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
Standard InChI Key: SMCGQGDVTPFXKB-XPUUQOCRSA-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: 245.28 | Molecular Weight (Monoisotopic): 245.1376 | AlogP: -1.32 | #Rotatable Bonds: 6 |
| 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: 8.09 | CX LogP: -3.60 | CX LogD: -3.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.46 | Np Likeness Score: -0.54 |
| 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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