IMPPAT Phytochemical information: 
Quisqualic acid
Quisqualic acid
Summary

SMILES: OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N
InChI: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
DeepSMILES: OC=O)[C@H]Cnoc=O)[nH]c5=O)))))))N
Scaffold Graph/Node/Bond level: O=c1[nH]oc(=O)[nH]1
Scaffold Graph/Node level: OC1NOC(O)N1
Scaffold Graph level: CC1CCC(C)C1
Functional groups: CC(=O)O; con(C)c; c=O; c[nH]c; CN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Aminoacids
Synonymous chemical names:
quisqualic acid, Quisqualic acid
External chemical identifiers:
CID:CID_40539; ChEMBL:CHEMBL279956; ChEBI:CHEBI:8734; ZINC:ZINC000000897456; FDASRS:8OC22C1B99; SureChEMBL:SCHEMBL136819; MolPort-003-939-212
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Quisqualic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 189.13
Log P RDKit -2.46
Topological polar surface area (Å2) RDKit 131.32
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
Quisqualic acid
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.482851
Quisqualic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.22
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Quisqualic acid
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000653ENSG00000168959GRM52915BindingDB, ChEMBL, NPASS
TAR_EXP_000652ENSG00000124493GRM42914ChEMBL, NPASS
TAR_EXP_000651ENSG00000198822GRM32913BindingDB, ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000648ENSG00000164082GRM22912ChEMBL, NPASS
TAR_EXP_000638ENSG00000149403GRIK42900BindingDB
TAR_EXP_000494ENSG00000151012SLC7A1123657BindingDB, ChEMBL, NPASS
TAR_EXP_000476ENSG00000086205FOLH12346BindingDB, ChEMBL, NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000280ENSG00000160868CYP3A41576NPASS
TAR_EXP_000263ENSG00000140505CYP1A21544NPASS
TAR_EXP_000646ENSG00000152822GRM12911ChEMBL, NPASS
TAR_EXP_000655ENSG00000196277GRM72917BindingDB, NPASS
TAR_EXP_000654ENSG00000113262GRM62916BindingDB, NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_001485ENSG00000197299BLM641NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682ChEMBL, NPASS
TAR_EXP_001230ENSG00000100030MAPK15594NPASS
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_001059ENSG00000122008POLK51426NPASS
TAR_EXP_000846ENSG00000100299ARSA410NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_001173ENSG00000196199MPHOSPH854737NPASS