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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)

Tlr9 Toll-like receptor 9 (360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tlr2 TLR2/TLR6 (253 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tlr4 Toll-like receptor 4 (808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 374.37Molecular Weight (Monoisotopic): 374.1607AlogP: 3.48#Rotatable Bonds: 8
Polar 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: 0.90
Aromatic 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]

Source