ID: ALA48711
Chembl Id: CHEMBL48711
Max Phase: Preclinical
Molecular Formula: C10H22NO4P
Molecular Weight: 251.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(CP(=O)(O)C(N)CC)C(=O)O
Standard InChI: InChI=1S/C10H22NO4P/c1-3-5-6-8(10(12)13)7-16(14,15)9(11)4-2/h8-9H,3-7,11H2,1-2H3,(H,12,13)(H,14,15)
Standard InChI Key: FVIUPHMZNPNMIH-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: 251.26 | Molecular Weight (Monoisotopic): 251.1286 | AlogP: 1.84 | #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: 9.93 | CX LogP: -0.06 | CX LogD: -2.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 0.65 |
| 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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