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2-[(1-Amino-ethyl)-hydroxy-phosphinoylmethyl]-hexanoic acid hydrate
ID: ALA52287
Chembl Id: CHEMBL52287
Max Phase: Preclinical
Molecular Formula: C9H20NO4P
Molecular Weight: 237.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCC(CP(=O)(O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C9H20NO4P/c1-3-4-5-8(9(11)12)6-15(13,14)7(2)10/h7-8H,3-6,10H2,1-2H3,(H,11,12)(H,13,14)
Standard InChI Key: IBLUFGVFCZYTKB-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 237.24 | Molecular Weight (Monoisotopic): 237.1130 | AlogP: 1.45 | #Rotatable Bonds: 7 |
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: -0.70 | CX LogD: -3.09 |
Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: 0.66 |
References
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] |