ID: ALA3260854
Chembl Id: CHEMBL3260854
PubChem CID: 14134440
Max Phase: Preclinical
Molecular Formula: C6H14NO4P
Molecular Weight: 195.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CP(=O)(O)[C@@H](C)N)C(=O)O
Standard InChI: InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1
Standard InChI Key: XXVGIEKADYFHOF-UHNVWZDZSA-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: 195.16 | Molecular Weight (Monoisotopic): 195.0660 | AlogP: 0.28 | #Rotatable Bonds: 4 |
| 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: -2.03 | CX LogD: -4.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: 0.60 |
| 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] |
| 2. Muthyala R, Rastogi N, Shin WS, Peterson ML, Sham YY.. (2014) Cell permeable vanX inhibitors as vancomycin re-sensitizing agents., 24 (11): [PMID:24751446] [10.1016/j.bmcl.2014.03.097] |
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