Navigation

name Structure Reference Source Properties Activities Metabolism

Reverse Triiodothyronine

AlkaPlorer ID: AK061905

Synonym: None

IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid

Structure

SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C=C1)C(=O)O

copy

InChI: InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1

copy

InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N

copy

Reference

PubChem CID: 44123465

CAS: 5817-39-0

SuperNatural Ⅲ: SN0139378-02

NPASS: NPC259800

Properties Information

Molecule Weight: 650.9760000000001

TPSA？: 92.78000000000002

MolLogP？: 3.952700000000001

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity nan None 10.1021/acs.jmedchem.9b02150
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 3800.0 nM 10.1021/acs.jmedchem.9b02150
Homo sapiens Peroxisome proliferator-activated receptor gamma FC 5.2 None 10.1021/acs.jmedchem.9b02150
Homo sapiens Peroxisome proliferator-activated receptor gamma Kd 630.0 nM 10.1021/acs.jmedchem.9b02150
Homo sapiens Pregnane X receptor Activity nan None 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 12600.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 103.5 % 10.1124/dmd.110.035105
Homo sapiens Pyruvate kinase isozymes M1/M2 Inhibition nan % 10.1021/acs.jmedchem.1c00981
Homo sapiens Retinoid X receptor alpha EC50 nan None 10.1021/acs.jmedchem.9b02150
Homo sapiens Retinoid X receptor alpha Kd nan None 10.1021/acs.jmedchem.9b02150
Homo sapiens Solute carrier organic anion transporter family member 1A2 Activity nan None 10.1210/endo.142.5.8115
Homo sapiens Solute carrier organic anion transporter family member 1C1 Km 127.7 nM 10.1210/me.2001-0309
Homo sapiens Solute carrier organic anion transporter family member 4A1 Activity nan None 10.1210/endo.142.5.8115
Homo sapiens Sulfotransferase family cytosolic 1B member 1 Activity nan None None
Mus musculus Solute carrier organic anion transporter family member 1C1 Ki 910.0 nM 10.1210/en.2004-0058
Mus musculus Solute carrier organic anion transporter family member 1C1 Km 0.46 None 10.1210/en.2004-0058
Rattus norvegicus Bile acid transporter Activity nan None 10.1006/bbrc.1998.9974
Rattus norvegicus GABA transporter 1 Inhibition nan % 10.1021/jm5015428
Rattus norvegicus Monocarboxylate transporter 8 Activity 24.0 % 10.1074/jbc.m300909200
Rattus norvegicus Monocarboxylate transporter 8 Activity 72.0 % 10.1074/jbc.m300909200
Rattus norvegicus Monocarboxylate transporter 8 Km 4000.0 nM 10.1074/jbc.m300909200
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Activity nan None 10.1124/dmd.110.035105
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 Activity nan None 10.1006/bbrc.1998.9974
None Unchecked Ac50 1.413 uM None
None Unchecked Ac50 3.162 uM None
None Unchecked AC50 1412.5 nM None
None Unchecked AC50 3162.3 nM None
None Unchecked Potency 35338.3 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT019860 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O>>N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1.97.1.11-RXN
AKRT019996 N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>N[C@H](Cc1ccc(Oc2cc(I)c(OC3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c(I)c2)c(I)c1)C(=O)O MNXR103483
AKRT019997 N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O>>N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O MNXR158835
AKRT019998 N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O>>N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)O RXN-12036
AKRT019999 N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O>>N[C@@H](Cc1ccc(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O 67888
AKRT020000 N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O>>N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O RXN-10604