ID: ALA1160565
Chembl Id: CHEMBL1160565
PubChem CID: 10567052
Max Phase: Preclinical
Molecular Formula: C6H16N2O7P2
Molecular Weight: 290.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCNCP(=O)(O)CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C6H16N2O7P2/c7-5(6(9)10)1-2-8-3-16(11,12)4-17(13,14)15/h5,8H,1-4,7H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
Standard InChI Key: KMCJSWNCJNOOJX-YFKPBYRVSA-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: 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: 290.15 | Molecular Weight (Monoisotopic): 290.0433 | AlogP: -1.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 170.18 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.59 | CX Basic pKa: 9.44 | CX LogP: -5.73 | CX LogD: -9.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.24 | Np Likeness Score: 0.64 |
| 1. Flohr A, Aemissegger A, Hilvert D.. (1999) alpha-Functionalized phosphonylphosphinates: synthesis and evaluation as transcarbamoylase inhibitors., 42 (14): [PMID:10411483] [10.1021/jm991008q] |
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