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name Structure Reference Source Properties Activities Metabolism

Indolylpropionic Acid

AlkaPlorer ID: AK008935

Synonym: None

IUPAC Name: 3-(1H-indol-3-yl)propanoate

Structure

SMILES: O=C([O-])CCC1=CNC2=CC=CC=C12

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InChI: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1

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InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-M

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 188.206

TPSA？: 55.92

MolLogP？: 0.8503999999999996

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HepG2 CC50 1000000.0 nM 10.1016/j.bmcl.2019.126731
Homo sapiens Histone deacetylase 6 Inhibition -8.28 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 6.28 % 10.6019/CHEMBL4808148
Homo sapiens Kynurenine--oxoglutarate transaminase I IC50 140000.0 nM 10.1021/jm9000874
Mycobacterium tuberculosis Mycobacterium tuberculosis FC 7.0 None 10.1016/j.bmcl.2019.126731
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC50 68000.0 nM 10.1016/j.bmcl.2019.126731
Rattus norvegicus Mixed cortical cells Inhibition 76.1 % 10.1021/jm060027e
Rattus norvegicus Mixed cortical cells Inhibition 83.8 % 10.1021/jm060027e
Rattus norvegicus Mixed cortical cells Inhibition 87.7 % 10.1021/jm060027e
Rotifera Rotifers Activity 53.8 % 10.1021/jm060027e
Rotifera Rotifers Activity 67.9 % 10.1021/jm060027e
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.15 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -17.48 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.15 % 10.6019/CHEMBL4495565
None ADMET F 30.0 % 10.1016/j.bmcl.2019.126731
None ADMET LogP app -5.68 None 10.1016/j.bmc.2007.03.040
None No relevant target Ki 22908676527.68 nM 10.1021/jm060027e
None No relevant target LogP 1.75 None 10.1016/j.bmc.2007.03.040
None Radical scavenging activity Activity 95.7 nM 10.1021/jm060027e
None Radical scavenging activity Activity 96.5 nM 10.1021/jm060027e
None Unchecked IC50 1000000.0 nM 10.1021/jm900823s

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005267 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C(O)CCc1c[nH]c2ccccc12>>CC(C)=CCc1cccc2[nH]cc(CCC(=O)O)c12 enzymemap_40429
AKRT005268 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C(O)CCc1c[nH]c2ccccc12>>CC(C)=CCc1cccc2c(CCC(=O)O)c[nH]c12 enzymemap_41298
AKRT022368 O=C(CCc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>O=C(O)CCc1c[nH]c2ccccc12 enzymemap_33960
AKRT022546 O=C(O)/C=C/c1c[nH]c2ccccc12>>O=C(O)CCc1c[nH]c2ccccc12 RXN-19885
AKRT022761 O=C(O)CCC1=C[N]c2ccccc21>>O=C(O)CCc1c[nH]c2ccccc12 MNXR187708
AKRT022835 O=C(O)CCc1c[nH]c2ccccc12>>O=C(O)CCC1=C[N]c2ccccc21 RXN-19899
AKRT024532 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C(O)CCc1c[nH]c2ccccc12>>O=C(CCc1c[nH]c2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O enzymemap_33960