ID: ALA1222049
Chembl Id: CHEMBL1222049
PubChem CID: 7408524
Max Phase: Preclinical
Molecular Formula: C18H28N6O4
Molecular Weight: 392.46
Molecule Type: Protein
Associated Items:
Synonyms: Arg-Phe-Ala | H-Arg-Phe-Ala-OH|Arg-Phe-Ala|arginyl-phenylalanyl-alanine|L-Arginyl-L-phenylalanyl-L-alanine|SCHEMBL7645668|CHEMBL1222049|CHEBI:159198|(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C18H28N6O4/c1-11(17(27)28)23-16(26)14(10-12-6-3-2-4-7-12)24-15(25)13(19)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,13-,14-/m0/s1
Standard InChI Key: CZUHPNLXLWMYMG-UBHSHLNASA-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: 392.46 | Molecular Weight (Monoisotopic): 392.2172 | AlogP: -1.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 183.42 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 11.94 | CX LogP: -2.56 | CX LogD: -3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.14 | 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] |
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