UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-ethylphenyl)-1-oxo-isothiochromene-3-carboxamide N-(2-ethylphenyl)-1-oxo-isothioc…

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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) 4.46 0.42 -8.61 1 3 0 46 309.39 3 ↓

Analogs

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Popular Name: N-(4-butylphenyl)-1-oxo-isothiochromene-3-carboxamide N-(4-butylphenyl)-1-oxo-isothioc…

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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) 5.45 0.36 -8.55 1 3 0 46 337.444 5 ↓

Analogs

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Popular Name: N-(2-hydroxyphenyl)-1-oxo-isothiochromene-3-carboxamide N-(2-hydroxyphenyl)-1-oxo-isothi…

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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) 3.32 4.87 -10.09 2 4 0 66 297.335 2 ↓

Analogs

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Popular Name: N-(3-hydroxyphenyl)-1-oxo-isothiochromene-3-carboxamide N-(3-hydroxyphenyl)-1-oxo-isothi…

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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) 3.09 4.79 -11.24 2 4 0 66 297.335 2 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-1-oxo-isothiochromene-3-carboxamide N-(3-fluorophenyl)-1-oxo-isothio…

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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) 3.73 0.38 -10.35 1 3 0 46 299.326 2 ↓

Analogs

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Popular Name: 1-oxo-N-phenethyl-isothiochromene-3-carboxamide 1-oxo-N-phenethyl-isothiochromen…

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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) 3.70 -1.03 -9.18 1 3 0 46 309.39 4 ↓

Analogs

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Popular Name: N-(3-hydroxypropyl)-1-oxo-isothiochromene-3-carboxamide N-(3-hydroxypropyl)-1-oxo-isothi…

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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) 1.53 2.13 -9.98 2 4 0 66 263.318 4 ↓

Analogs

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Popular Name: N-cyclopropyl-1-oxo-isothiochromene-3-carboxamide N-cyclopropyl-1-oxo-isothiochrom…

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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) 2.26 5.6 -8.32 1 3 0 46 245.303 2 ↓

Analogs

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Popular Name: N-cyclopentyl-1-oxo-isothiochromene-3-carboxamide N-cyclopentyl-1-oxo-isothiochrom…

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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 6.91 -8.09 1 3 0 46 273.357 2 ↓

Analogs

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Popular Name: N-cyclohexyl-1-oxo-isothiochromene-3-carboxamide N-cyclohexyl-1-oxo-isothiochrome…

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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) 3.80 -1.4 -7.71 1 3 0 46 287.384 2 ↓

Analogs

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Popular Name: 3-(pyrrolidine-1-carbonyl)isothiochromen-1-one 3-(pyrrolidine-1-carbonyl)isothi…

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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) 2.54 6.58 -9.61 0 3 0 37 259.33 1 ↓

Analogs

12030313
12030313

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Popular Name: 3-(piperidine-1-carbonyl)isothiochromen-1-one 3-(piperidine-1-carbonyl)isothio…

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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) 3.04 7.78 -11.85 0 3 0 37 273.357 1 ↓

Analogs

12030310
12030310

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Popular Name: 3-(4-methylpiperidine-1-carbonyl)isothiochromen-1-one 3-(4-methylpiperidine-1-carbonyl…

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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 8.39 -11.61 0 3 0 37 287.384 1 ↓

Analogs

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Popular Name: 3-(3,4-dihydro-2H-quinoline-1-carbonyl)isothiochromen-1-one 3-(3,4-dihydro-2H-quinoline-1-ca…

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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) 4.35 0.46 -10.05 0 3 0 37 321.401 1 ↓

Analogs

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Popular Name: 1-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)isothiochromene-3-carboxamide 1-oxo-N-(4,5,6,7-tetrahydro-1,3-…

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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) 3.88 -2.06 -10.25 1 4 0 59 342.445 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.30 -0.37 -15.48 1 6 0 85 374.443 6 ↓

Analogs

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Popular Name: 1-oxo-N-(4-phenylthiazol-2-yl)isothiochromene-3-carboxamide 1-oxo-N-(4-phenylthiazol-2-yl)is…

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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) 4.32 -1.04 -11.01 1 4 0 59 364.451 3 ↓

Analogs

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Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxo-isothiochromene-3-carboxamide N-(5-methyl-1,3,4-thiadiazol-2-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) 2.02 -0.92 -14.2 1 5 0 72 303.368 2 ↓

Analogs

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Popular Name: N-[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]-1-oxo-isothiochromene-3-carboxamide N-[5-(1-ethylpropyl)-1,3,4-thiad…

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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) 3.77 -0.34 -12.94 1 5 0 72 359.476 5 ↓

Analogs

12274417
12274417
12274420
12274420

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Popular Name: N-(5-benzylthiazol-2-yl)-1-oxo-isothiochromene-3-carboxamide N-(5-benzylthiazol-2-yl)-1-oxo-i…

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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) 4.84 -1.05 -12.59 1 4 0 59 378.478 4 ↓

Analogs

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Popular Name: N'-(2-hydroxybenzoyl)-1-oxo-isothiochromene-3-carbohydrazide N'-(2-hydroxybenzoyl)-1-oxo-isot…

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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) 3.17 -3.85 -14.21 3 6 0 95 340.36 3 ↓

Analogs

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Popular Name: N'-(4-nitrobenzoyl)-1-oxo-isothiochromene-3-carbohydrazide N'-(4-nitrobenzoyl)-1-oxo-isothi…

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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) 2.64 -2.13 -13.82 2 8 0 121 369.358 4 ↓

Analogs

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Popular Name: N-methyl-1-oxo-isothiochromene-3-carboxamide N-methyl-1-oxo-isothiochromene-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) 1.89 3.9 -8.78 1 3 0 46 219.265 1 ↓

Analogs

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Popular Name: 1-oxo-N-propyl-isothiochromene-3-carboxamide 1-oxo-N-propyl-isothiochromene-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) 2.77 5.48 -8.18 1 3 0 46 247.319 3 ↓

Analogs

12030599
12030599

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Popular Name: 1-oxo-N-sec-butyl-isothiochromene-3-carboxamide 1-oxo-N-sec-butyl-isothiochromen…

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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) 3.10 6.51 -8.24 1 3 0 46 261.346 3 ↓

Analogs

12030597
12030597

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Popular Name: 1-oxo-N-sec-butyl-isothiochromene-3-carboxamide 1-oxo-N-sec-butyl-isothiochromen…

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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) 3.10 6.51 -8.23 1 3 0 46 261.346 3 ↓

Analogs

12274422
12274422

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Popular Name: N-tert-butyl-1-oxo-isothiochromene-3-carboxamide N-tert-butyl-1-oxo-isothiochrome…

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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) 3.08 6.04 -7.89 1 3 0 46 261.346 2 ↓

Analogs

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Popular Name: N-allyl-1-oxo-isothiochromene-3-carboxamide N-allyl-1-oxo-isothiochromene-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) 2.54 5.28 -8.16 1 3 0 46 245.303 3 ↓

Analogs

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Popular Name: N,N-diethyl-1-oxo-isothiochromene-3-carboxamide N,N-diethyl-1-oxo-isothiochromen…

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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) 2.89 6.86 -9.52 0 3 0 37 261.346 3 ↓

Analogs

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Popular Name: 1-oxo-N,N-dipropyl-isothiochromene-3-carboxamide 1-oxo-N,N-dipropyl-isothiochrome…

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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) 3.89 8.32 -9.43 0 3 0 37 289.4 5 ↓

Analogs

12030620
12030620

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Popular Name: N-ethyl-N-(2-hydroxyethyl)-1-oxo-isothiochromene-3-carboxamide N-ethyl-N-(2-hydroxyethyl)-1-oxo…

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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) 1.88 4.48 -12.87 1 4 0 58 277.345 4 ↓

Analogs

12030616
12030616

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Popular Name: N-(2-hydroxyethyl)-N-methyl-1-oxo-isothiochromene-3-carboxamide N-(2-hydroxyethyl)-N-methyl-1-ox…

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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) 1.50 3.86 -13.13 1 4 0 58 263.318 3 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-1-oxo-isothiochromene-3-carboxamide N-(2-dimethylaminoethyl)-1-oxo-i…

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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) 1.92 6.02 -41.93 2 4 1 51 277.369 4 ↓

Analogs

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Popular Name: N-(3-dimethylaminopropyl)-1-oxo-isothiochromene-3-carboxamide N-(3-dimethylaminopropyl)-1-oxo-…

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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) 2.19 6.8 -42.25 2 4 1 51 291.396 5 ↓

Analogs

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Popular Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-1-oxo-isothiochromene-3-carbohydrazide N'-[2-(2,4-dichlorophenoxy)acety…

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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) 3.94 -3.09 -17.74 2 6 0 85 423.277 5 ↓

Analogs

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Popular Name: N-(4,5-dihydrothiazol-2-yl)-1-oxo-isothiochromene-3-carboxamide N-(4,5-dihydrothiazol-2-yl)-1-ox…

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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) 2.19 5.41 -11.35 1 4 0 59 290.369 2 ↓

Analogs

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Popular Name: N-morpholino-1-oxo-isothiochromene-3-carboxamide N-morpholino-1-oxo-isothiochrome…

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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 4.18 -9.78 1 5 0 59 290.344 2 ↓

Analogs

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Popular Name: N-(2-hydroxyethyl)-1-keto-7,8-dimethoxy-isothiochromene-3-carboxamide N-(2-hydroxyethyl)-1-keto-7,8-di…

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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) 1.08 1.7 -14.07 2 6 0 85 309.343 5 ↓

Analogs

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Popular Name: 1-oxo-N-phenyl-1H-isothiochromene-3-carboxamide 1-oxo-N-phenyl-1H-isothiochromen…

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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) 3.59 7.62 -9.39 1 3 0 46 281.336 2 ↓

Parameters Provided:

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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 = 80022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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