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tert-butyl 4-((3-(dimethylamino)propoxy)(hydroxy)phosphoryloxy)phenylcarbamate ID: ALA3109922
Chembl Id: CHEMBL3109922
PubChem CID: 76328434
Max Phase: Preclinical
Molecular Formula: C16H27N2O6P
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)CCCOP(=O)(O)Oc1ccc(NC(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C16H27N2O6P/c1-16(2,3)23-15(19)17-13-7-9-14(10-8-13)24-25(20,21)22-12-6-11-18(4)5/h7-10H,6,11-12H2,1-5H3,(H,17,19)(H,20,21)
Standard InChI Key: SVIIGFSSOGLWPP-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 374.37Molecular Weight (Monoisotopic): 374.1607AlogP: 3.48#Rotatable Bonds: 8Polar Surface Area: 97.33Molecular Species: ZWITTERIONHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.40CX Basic pKa: 9.46CX LogP: 0.91CX LogD: 0.90Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.53Np Likeness Score: -0.47
References 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757 ] [10.1021/jm401251p ]