ID: ALA48712
Chembl Id: CHEMBL48712
Max Phase: Preclinical
Molecular Formula: C14H22NO4P
Molecular Weight: 299.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(N)P(=O)(O)CC(CCCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C14H22NO4P/c1-11(15)20(18,19)10-13(14(16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10,15H2,1H3,(H,16,17)(H,18,19)
Standard InChI Key: KOPRSEADRLTRBR-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 299.31 | Molecular Weight (Monoisotopic): 299.1286 | AlogP: 2.29 | #Rotatable Bonds: 8 |
| 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: 0.43 | CX LogD: -2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 0.44 |
| 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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