ID: ALA1160567
Chembl Id: CHEMBL1160567
Cas Number: 63446-55-9
PubChem CID: 124992
Max Phase: Preclinical
Molecular Formula: C7H15N2O6P
Molecular Weight: 254.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
Standard InChI Key: FCIHAQFHXJOLIF-YFKPBYRVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 254.18 | Molecular Weight (Monoisotopic): 254.0668 | AlogP: -1.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.95 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.48 | CX Basic pKa: 9.28 | CX LogP: -4.25 | CX LogD: -7.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.27 | Np Likeness Score: 0.44 |
| 1. Flohr A, Aemissegger A, Hilvert D.. (1999) alpha-Functionalized phosphonylphosphinates: synthesis and evaluation as transcarbamoylase inhibitors., 42 (14): [PMID:10411483] [10.1021/jm991008q] |
| 2. Johnson B, Steadman R, Patefield KD, Bunker JJ, Atkin AL, Dussault P.. (2011) N5-phosphonoacetyl-L-ornithine (PALO): a convenient synthesis and investigation of influence on regulation of amino acid biosynthetic genes in Saccharomyces cerevisiae., 21 (8): [PMID:21421312] [10.1016/j.bmcl.2011.02.081] |
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