ID: ALA48545
Chembl Id: CHEMBL48545
Max Phase: Preclinical
Molecular Formula: C9H20NO4P
Molecular Weight: 237.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(CP(=O)(O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C9H20NO4P/c1-6(2)4-8(9(11)12)5-15(13,14)7(3)10/h6-8H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)
Standard InChI Key: QHFRXGNHXDUSDR-UHFFFAOYSA-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: 237.24 | Molecular Weight (Monoisotopic): 237.1130 | AlogP: 1.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.06 | CX Basic pKa: 9.87 | CX LogP: -0.86 | CX LogD: -3.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: 0.57 |
| 1. Parsons WH, Patchett AA, Bull HG, Schoen WR, Taub D, Davidson J, Combs PL, Springer JP, Gadebusch H, Weissberger B.. (1988) Phosphinic acid inhibitors of D-alanyl-D-alanine ligase., 31 (9): [PMID:3137344] [10.1021/jm00117a017] |
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