Details3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine

Identification
Chemical Name 3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine
Accession Number HAMDB645
Alternative Names DFP2M-oxadiazole
IUPAC Name 2-[6-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]-5-methyl-1,3,4-oxadiazole
Formula C18H17ClFN5O2
Canonical SMILES CC1=NN=C(O1)C2=NN=C(C=C2)N3CCC(CC3)OC4=C(C=CC(=C4)F)Cl
Structure
Physicochemical Properties
Molecular Weight 389.815Molecular weight
Hbond Donor 0Number of hydrogen bond acceptor atoms (not counting acidic atoms but counting atoms that are both hydrogen bond donors and acceptors such as -OH).
Hbond Acceptor 5 Number of hydrogen bond donor atoms (not counting basic atoms but counting atoms that are both hydrogen bond donors and acceptors such as -OH).
logP (o/w) 4.616 Log of the octanol/water partition coefficient (including implicit hydrogens). [LOGP 1998]
logS -5.713 Log of the aqueous solubility (mol/L).
MR 10.025 Molecular refractivity (including implicit hydrogens).
SlogP 3.675 Log of the octanol/water partition coefficient. [Crippen 1999]
TPSA 77.170 Polar surface area (Å2) calculated using group contributions to approximate the polar surface area from connection table information only. The parameterization is that of Ertl et al. [Ertl 2000].
logD (PH=7) 2.931 The octanol/water distribution coefficient at pH 7.
pKa (PH=7) 14.000 The pKa of the reaction that removes a proton from the ensemble of states with a hydrogen count equal to the input structure.
pKb (PH=7) 14.000 The pKb of the reaction that adds a proton from the ensemble of states with a hydrogen count equal to the input structure.
Lipinski druglike 1 One if and only if lip_violation < 2 otherwise zero.
Solubility
Role in Autophagy
1 related item(s)

1. 3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine
Chemical Name 3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine
Relationship with Autophagy increased activity of 3-[4-(2-chloro-5-fluorophenoxy)-1-piperidinyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-pyridazine decreases autophagy of fibroblast cell lines
Mutation Evidence wild type
Biomarker Application not applicable
Species Evidence Mouse
Drug Target Evidence not applicable
Expression Evidence not applicable
Causal or Correlated causal
Findings 5
References
  1. Ogasawara Y, Itakura E, Kono N, Mizushima N, Arai H, Nara A, Mizukami T, Yamamoto A, Stearoyl-coa Desaturase 1 Activity Is Required For Autophagosome Formation., J Biol Chem.2014 Aug 22;289(34):23938-50. Doi: 10.1074/jbc.m114.591065. [PMID:25023287  ]
Biological Behaviors
Gene Name Not Available
Target Not Available
Pathway Not Available
Biological Description Not Available
Research Area Not Available
Category Not Available
In Vitro Not Available
In Vivo Not Available
Clinical Trial Not Available
CAS Numbers 944808-88-2
Pubchem 16732433  
HMDB Not Available
DrugBank Not Available
References
Not Available