3D Structure

2D Descriptor

SMMDB1139

Small molecule name Neflamapimod
Small molecule synonyms VX-745, 6H-pyrimido(1,6-b)pyridazin-6-one,5-(2,6-dichlorophenyl)-2-(phenylthio)-
Disease involved Alzheimer disease (AD)
Disease synonyms PRESENILE AND SENILE DEMENTIA
Disease OMIM ID 104300
Drug target name p38 mitogen activated protein kinase alpha
Mode of action Antagonist
Clinical trial status Phase II (Click here for more information)
Reference 29181493
PubChem compound ID 3038525
DrugBank ID DB07138
KEGG compound ID D10959
Targeted pathway Dopaminergic synapse
Drug target synonyms Mitogen-activated protein kinase 14
UniProt ID of drug target Q16539
UniGene ID of drug target 485233
Target Gene name MAPK14
Target Gene synonyms MAPK14, CSBP, CSBP1, CSBP2, CSPB1, EXIP, Mxi2, PRKM14, PRKM15, RK, SAPK2A, p38, p38ALPHA
Target Gene ID 1432
Target sequence Click here to view the sequences
Target Structure (PDB ID) 5WJJ
Kd (If available) 2.8 [Reference ]
EC50 (If available) Not Available [Reference ]
Ki (If available) Not Available [Reference ]
IC50 (If available) Not Available [Reference ]

3D Structure

2D Structure

2D Descriptor
Molecular formula C19H9Cl2F2N3OS
Molecular mass 0434.981 (kg/mol)
IUPAC name 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
Canonical SMILES Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
Canonical SMARTS [#17]-[c]1:[c](-[#1]):[c](-[#1]):[c](-[#1]):[c](:[c]1-[#6](-[#6](-[#7]=[#6]2-[#1])=[#8])=[#6](-[#6](-[#1])=[#6](-[#1])-[#6](=[#7]3)-[#16]-[c]4:[c](-[#1]):[c](-[#1]):[c](:[c](-[#1]):[c]4-[#9])-[#9])-[# 7]23)-[#17]
InChi(International Chemical Identifier) InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
LogD (Lipophilicity) 5.342
Molecular solubility 5.342 (mol/L)
Molecular weight 0436.262 (kg/mol)
pKa Value -0.44
# of Hydrogen bond acceptors ( Lipinski ) 004
# of Hydrogen bond donor ( Lipinski ) 00
# of Rings 4
# of Rotatable Bonds (RBN) 003
Molecular polar surface area 0070.33
Molecular surface area 376.13
# of Pi-Pi interaction 0
# of double bonds 11
# of chains 16
# of Aromatic rings 12
# of Aromatic bonds 2
Gasteiger charges -8.36e-002 -8.36e-002 -6.58e-002 -0.2057 -0.2069 -0.2667 -0.1255 -0.1815 -0.203 5.94e-002 7.24e-002 2.62e-002 -3.81e-002 0.2799 -2.65e-002 0.1164 0.101 5.01e-002 5.01e-002 -4.28e-002 -4.28e-002 -5.93e-002 4.97e-002 0.1395 -4.24e-00
Dipole moment 3.27431
Average bond length 1.3539
Radius of gyration 4.44241
Strain energy 13.82
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