UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20031496
20031496
1817943
1817943

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Popular Name: 1-(3-nitrophenyl)-2-(2-thioxo-1-pyridyl)-ethanone 1-(3-nitrophenyl)-2-(2-thioxo-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 1.07 -33.7 0 5 0 67 274.301 4 ↓

Analogs

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Popular Name: 5-amino-3-methyl-pyridine-2-thiol 5-amino-3-methyl-pyridine-2-thiol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 1.98 -19.09 3 2 0 42 140.211 0 ↓

Analogs

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Popular Name: N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-2-sulfanyl-pyridine-3-carboxam N-[2-[5-[(2-fluorophenyl)methyle…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 6.75 -40.66 2 6 0 84 403.46 5 ↓

Analogs

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Popular Name: allylsulfanyl-imino-dimethyl-diphenyl-BLAHthione allylsulfanyl-imino-dimethyl-dip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 16.94 -42.41 2 5 1 57 487.674 5 ↓

Analogs

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Popular Name: N-[3-(2-amino-2-oxo-ethoxy)-4-methoxy-phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-(2-amino-2-oxo-ethoxy)-4-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.08 2.77 -48.77 4 7 0 106 333.369 6 ↓
Mid Mid (pH 6-8) 0.65 2.39 -69.63 3 7 -1 104 332.361 6 ↓

Analogs

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Popular Name: N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-thiazol-2-yl]-2-thioxo-1H-pyridine-3-carboxamide N-[5-(1,3-benzodioxol-5-ylmethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 8.03 -46.54 2 6 0 76 385.47 4 ↓

Analogs

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Popular Name: 1-methyl-2-thioxo-1,2-dihydro-3-pyridinecarbohydrazide 1-methyl-2-thioxo-1,2-dihydro-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.00 1.92 -39.12 3 4 0 60 183.236 1 ↓

Analogs

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Popular Name: N-(3-methyl-4-pyrrolidin-1-yl-phenyl)-2-thioxo-1H-pyridine-3-carboxamide N-(3-methyl-4-pyrrolidin-1-yl-ph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 8.73 -36.37 2 4 0 48 313.426 3 ↓
Mid Mid (pH 6-8) 3.16 8.35 -71.96 2 4 0 46 313.426 3 ↓
Mid Mid (pH 6-8) 2.43 8.67 -56.24 3 4 1 49 314.434 3 ↓

Analogs

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Popular Name: N-(1-propylbenzimidazol-2-yl)-2-thioxo-1H-pyridine-3-carboxamide N-(1-propylbenzimidazol-2-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 10.59 -24.12 2 5 0 66 312.398 3 ↓
Mid Mid (pH 6-8) 3.21 9.47 -64.89 1 5 -1 63 311.39 3 ↓

Analogs

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Popular Name: 3-chloro-1-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)pyridine-2-thione 3-chloro-1-[[4-(5-chloro-2-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 11.73 -12.39 0 3 0 11 436.33 4 ↓

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-thioxo-1H-pyridine-3-carboxamide N-(3-chloro-4-methyl-phenyl)-2-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 6.7 -37.89 2 3 0 45 278.764 2 ↓
Mid Mid (pH 6-8) 3.33 6.34 -62.37 1 3 -1 42 277.756 2 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-(diethylcarbamoyl)phenyl]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 7.34 -37.72 2 5 0 65 329.425 5 ↓
Mid Mid (pH 6-8) 1.97 7 -74.94 1 5 -1 62 328.417 5 ↓

Analogs

539615
539615

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Popular Name: (7R)-3-amino-7-benzyl-2-methyl-1-thioxo-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (7R)-3-amino-7-benzyl-2-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 0.19 -14.99 2 3 0 54 309.438 2 ↓

Analogs

539614
539614

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Popular Name: (7S)-3-amino-7-benzyl-2-methyl-1-thioxo-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (7S)-3-amino-7-benzyl-2-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 0.18 -15.01 2 3 0 54 309.438 2 ↓

Analogs

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Popular Name: 2-chloro-4-hydroxy-3-isopropyl-5-phenyl-7H-thieno[4,5-e]pyridine-6-thione 2-chloro-4-hydroxy-3-isopropyl-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 890 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 890 0.40 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 890 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.21 8.91 -41.28 1 2 -1 39 334.873 2 ↓

Analogs

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Popular Name: 2-chloro-4-hydroxy-3-isopropyl-5-(3-phenoxyphenyl)-7H-thieno[4,5-e]pyridine-6-thione 2-chloro-4-hydroxy-3-isopropyl-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 139 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 139 0.34 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 139 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.94 11.82 -45.59 1 3 -1 48 426.97 4 ↓

Analogs

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Popular Name: ethyl 5-cyano-6-mercapto-2-phenylnicotinate ethyl 5-cyano-6-mercapto-2-pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 1.2 -15.01 1 4 0 65 284.34 4 ↓

Analogs

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Popular Name: 6-(4-fluorophenyl)-2-thioxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile 6-(4-fluorophenyl)-2-thioxo-4-(t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 3.06 -21.33 1 2 0 39 298.264 2 ↓

Analogs

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Popular Name: 6-(2-methoxyphenyl)-2-thioxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile 6-(2-methoxyphenyl)-2-thioxo-4-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 2.55 -19.46 1 3 0 48 310.3 3 ↓

Analogs

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Popular Name: 6-(3-methoxyphenyl)-2-thioxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile 6-(3-methoxyphenyl)-2-thioxo-4-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 2.33 -21.02 1 3 0 48 310.3 3 ↓

Analogs

39124490
39124490

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Popular Name: 3-chloro-1-methylpyridine-2(1H)-thione 3-chloro-1-methylpyridine-2(1H)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 5.47 -21.78 0 1 0 5 159.641 0 ↓

Analogs

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Popular Name: N-[4-(2-cyanophenoxy)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[4-(2-cyanophenoxy)phenyl]-2-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 8.87 -40.2 2 5 0 78 347.399 4 ↓
Mid Mid (pH 6-8) 3.73 8.48 -63.22 1 5 -1 75 346.391 4 ↓

Analogs

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Popular Name: N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-[(4-methoxyphenyl)methoxyme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 8.63 -38.36 2 5 0 63 380.469 7 ↓
Mid Mid (pH 6-8) 3.86 8.27 -65.09 1 5 -1 60 379.461 7 ↓

Analogs

55638603
55638603

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Popular Name: N-[4-[(1S)-1-methylpropoxy]phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[4-[(1S)-1-methylpropoxy]pheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 7.21 -35.7 2 4 0 54 302.399 5 ↓
Mid Mid (pH 6-8) 3.57 6.94 -60.41 1 4 -1 51 301.391 5 ↓

Analogs

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Popular Name: N-[3-(o-tolylmethoxy)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-(o-tolylmethoxy)phenyl]-2-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 9.56 -35.2 2 4 0 54 350.443 5 ↓
Mid Mid (pH 6-8) 4.30 9.19 -69.34 1 4 -1 51 349.435 5 ↓

Analogs

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Popular Name: N-[3-(thiazol-4-ylmethoxy)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-(thiazol-4-ylmethoxy)phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 6.01 -37 2 5 0 67 343.433 5 ↓
Mid Mid (pH 6-8) 3.07 5.65 -66.43 1 5 -1 64 342.425 5 ↓

Analogs

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Popular Name: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[3-chloro-4-(1,2,4-triazol-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 8.89 -37.51 2 6 0 76 331.788 3 ↓
Mid Mid (pH 6-8) 1.89 8.58 -66.06 1 6 -1 73 330.78 3 ↓

Analogs

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Popular Name: N-[4-[(4-methylthiazol-2-yl)amino]phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[4-[(4-methylthiazol-2-yl)amin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 6.78 -37.56 3 5 0 70 342.449 4 ↓
Mid Mid (pH 6-8) 3.54 6.41 -62.99 2 5 -1 67 341.441 4 ↓

Analogs

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Popular Name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2-thiol 3-(3-methyl-1,2,4-oxadiazol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 3.4 -27.4 1 4 0 55 193.231 1 ↓
Hi High (pH 8-9.5) 1.14 3.09 -47.07 0 4 -1 52 192.223 1 ↓

Analogs

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Popular Name: 1-methyl-3-thioxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxamide 1-methyl-3-thioxo-5,6,7,8-tetrah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 2.94 -26.3 3 3 0 59 222.313 1 ↓

Analogs

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Popular Name: 5-amino-6-tert-butoxy-pyridine-2-thiol 5-amino-6-tert-butoxy-pyridine-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 3.36 -16.83 3 3 0 51 198.291 2 ↓
Hi High (pH 8-9.5) 2.45 3.25 -46.21 2 3 -1 48 197.283 2 ↓

Analogs

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Popular Name: 5-amino-6-isobutoxy-pyridine-2-thiol 5-amino-6-isobutoxy-pyridine-2-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 2.89 -16.39 3 3 0 51 198.291 3 ↓
Hi High (pH 8-9.5) 2.39 2.13 -47.92 2 3 -1 48 197.283 3 ↓

Analogs

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Popular Name: 5-amino-6-(cyclopropylmethoxy)pyridine-2-thiol 5-amino-6-(cyclopropylmethoxy)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 2.99 -16.46 3 3 0 51 196.275 3 ↓
Hi High (pH 8-9.5) 2.13 2.22 -48.02 2 3 -1 48 195.267 3 ↓

Analogs

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Popular Name: 5-amino-6-propoxy-pyridine-2-thiol 5-amino-6-propoxy-pyridine-2-thiol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 2.21 -16.55 3 3 0 51 184.264 3 ↓
Hi High (pH 8-9.5) 2.14 1.44 -47.8 2 3 -1 48 183.256 3 ↓

Analogs

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Popular Name: 5-amino-6-isopropoxy-pyridine-2-thiol 5-amino-6-isopropoxy-pyridine-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 2.28 -16.6 3 3 0 51 184.264 2 ↓
Hi High (pH 8-9.5) 2.00 1.55 -47.88 2 3 -1 48 183.256 2 ↓

Analogs

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Popular Name: 5-amino-6-ethoxy-pyridine-2-thiol 5-amino-6-ethoxy-pyridine-2-thiol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.91 1.41 -16.87 3 3 0 51 170.237 2 ↓
Hi High (pH 8-9.5) 1.64 0.64 -47.76 2 3 -1 48 169.229 2 ↓

Analogs

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Popular Name: 5-amino-6-methoxy-pyridine-2-thiol 5-amino-6-methoxy-pyridine-2-thiol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 0.48 -17.56 3 3 0 51 156.21 1 ↓
Hi High (pH 8-9.5) 1.26 -0.3 -47.18 2 3 -1 48 155.202 1 ↓

Analogs

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Popular Name: N'-(2-nitrophenyl)-2-thioxo-1H-pyridine-3-carbohydrazide N'-(2-nitrophenyl)-2-thioxo-1H-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 5.98 -46.5 3 7 0 103 290.304 4 ↓
Mid Mid (pH 6-8) 1.94 5.64 -68.97 2 7 -1 100 289.296 4 ↓

Analogs

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Popular Name: 2-sulfanylquinoline-4-carboxylic 2-sulfanylquinoline-4-carboxylic

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.75 6.11 -48.3 1 3 -1 56 204.23 1 ↓
Hi High (pH 8-9.5) 2.48 5.82 -108.29 0 3 -2 53 203.222 1 ↓

Analogs

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Popular Name: N-[4-(methylcarbamoyl)phenyl]-2-thioxo-1H-pyridine-3-carboxamide N-[4-(methylcarbamoyl)phenyl]-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 3.89 -45.51 3 5 0 74 287.344 3 ↓
Mid Mid (pH 6-8) 1.47 3.52 -60.1 2 5 -1 71 286.336 3 ↓

Parameters Provided:

ring.id = 2126
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 2126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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