ID: ALA1221991
Chembl Id: CHEMBL1221991
Cas Number: 23576-41-2
PubChem CID: 15660735
Max Phase: Preclinical
Molecular Formula: C10H20N6O4
Molecular Weight: 288.31
Molecule Type: Protein
Associated Items:
Synonyms: Arg-Gly-Gly | Arg-Gly-Gly|23576-41-2|Arginyl-glycyl-glycine|L-Arginyl-glycyl-glycine|CHEMBL1221991|DTXSID00576472|CHEBI:158974|2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid|N~5~-(Diaminomethylidene)-L-ornithylglycylglycine
Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NCC(=O)O
Standard InChI: InChI=1S/C10H20N6O4/c11-6(2-1-3-14-10(12)13)9(20)16-4-7(17)15-5-8(18)19/h6H,1-5,11H2,(H,15,17)(H,16,20)(H,18,19)(H4,12,13,14)/t6-/m0/s1
Standard InChI Key: CYXCAHZVPFREJD-LURJTMIESA-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: 288.31 | Molecular Weight (Monoisotopic): 288.1546 | AlogP: -3.11 | #Rotatable Bonds: 9 |
| 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: 3.69 | CX Basic pKa: 12.05 | CX LogP: -5.35 | CX LogD: -5.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.13 | Np Likeness Score: 0.12 |
| 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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