UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-thiazol-2-yl-ac 2-[[6-methyl-5-[(2S)-2-methylbut…

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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) 4.03 7.1 -20.84 2 6 0 88 408.574 7 ↓
Hi High (pH 8-9.5) 4.22 6.39 -43.08 1 6 -1 94 407.566 7 ↓
Mid Mid (pH 6-8) 4.49 5.79 -53.38 1 6 -1 91 407.566 7 ↓

Analogs

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Popular Name: 2-[(1S)-2-(5-formyl-2-hydroxy-anilino)-1-methyl-2-oxo-ethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d] 2-[(1S)-2-(5-formyl-2-hydroxy-an…

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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 4.04 -57.33 3 9 -1 152 432.459 6 ↓
Hi High (pH 8-9.5) 3.07 4.82 -92.69 2 9 -2 155 431.451 6 ↓
Hi High (pH 8-9.5) 3.53 2.84 -103.17 2 9 -2 155 431.451 6 ↓

Analogs

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Popular Name: 2-acetonylsulfanyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one 2-acetonylsulfanyl-6-methyl-3H-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) 1.99 4.12 -16.05 1 4 0 63 254.336 3 ↓
Mid Mid (pH 6-8) 2.44 2.65 -47.99 0 4 -1 66 253.328 3 ↓

Analogs

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Popular Name: 6-methyl-2-[(1S)-1-methyl-2-oxo-propyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one 6-methyl-2-[(1S)-1-methyl-2-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) 2.35 5.29 -15.11 1 4 0 63 268.363 3 ↓
Mid Mid (pH 6-8) 2.81 3.83 -47.84 0 4 -1 66 267.355 3 ↓

Analogs

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Popular Name: 6-methyl-2-[(1R)-1-methyl-2-oxo-propyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one 6-methyl-2-[(1R)-1-methyl-2-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) 2.35 5.29 -15.12 1 4 0 63 268.363 3 ↓
Mid Mid (pH 6-8) 2.81 3.83 -47.83 0 4 -1 66 267.355 3 ↓

Analogs

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Popular Name: 6-methyl-2-(3-oxobutylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one 6-methyl-2-(3-oxobutylsulfanyl)-…

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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 4.92 -23 1 4 0 63 268.363 4 ↓
Hi High (pH 8-9.5) 2.71 3.45 -56.35 0 4 -1 66 267.355 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-oxo-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic (2S)-2-[[4-oxo-5-(p-tolyl)-3H-th…

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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) 4.00 8.8 -51.78 1 5 -1 86 345.425 4 ↓
Hi High (pH 8-9.5) 4.46 7.57 -105.78 0 5 -2 89 344.417 4 ↓

Analogs

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Popular Name: (2R)-2-[[4-oxo-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic (2R)-2-[[4-oxo-5-(p-tolyl)-3H-th…

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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) 4.00 8.82 -52.45 1 5 -1 86 345.425 4 ↓
Hi High (pH 8-9.5) 4.46 7.55 -105.8 0 5 -2 89 344.417 4 ↓

Analogs

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Popular Name: (2S)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic (2S)-2-[(6-methyl-4-oxo-5-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) 3.77 8.93 -51.55 1 5 -1 86 345.425 4 ↓
Hi High (pH 8-9.5) 4.23 7.58 -106.37 0 5 -2 89 344.417 4 ↓

Analogs

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Popular Name: (2R)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic (2R)-2-[(6-methyl-4-oxo-5-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) 3.77 8.92 -51.06 1 5 -1 86 345.425 4 ↓
Hi High (pH 8-9.5) 4.23 7.56 -106.14 0 5 -2 89 344.417 4 ↓

Analogs

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Popular Name: 2-[(5,6-dimethyl-4-oxo-1H-thieno[3,2-e]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide 2-[(5,6-dimethyl-4-oxo-1H-thieno…

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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) 3.63 5.47 -17.15 2 6 0 84 375.475 5 ↓
Hi High (pH 8-9.5) 4.09 4.15 -48.99 1 6 -1 87 374.467 5 ↓

Analogs

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Popular Name: 6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylsulfonylethylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one 6-methyl-5-[(2R)-2-methylbutyl]-…

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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) 3.57 4.87 -27.1 1 5 0 80 374.553 7 ↓
Mid Mid (pH 6-8) 4.03 3.74 -59.29 0 5 -1 83 373.545 7 ↓

Analogs

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Popular Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylsulfonylethylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one 6-methyl-5-[(2S)-2-methylbutyl]-…

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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) 3.57 4.83 -29.07 1 5 0 80 374.553 7 ↓
Mid Mid (pH 6-8) 4.03 3.52 -63.24 0 5 -1 83 373.545 7 ↓

Analogs

23777152
23777152

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Popular Name: methyl methyl

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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) 2.69 7.98 -76.95 2 7 1 80 399.496 5 ↓
Mid Mid (pH 6-8) 2.69 6.52 -15.87 1 7 0 79 398.488 5 ↓
Mid Mid (pH 6-8) 3.15 7.77 -43.82 1 7 0 83 398.488 5 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-4-[[4-oxo-5-(2-thienyl)-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine- N-[(4-fluorophenyl)methyl]-4-[[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) 3.82 10.03 -83.93 3 7 1 83 484.602 5 ↓
Mid Mid (pH 6-8) 3.82 8.61 -20.09 2 7 0 81 483.594 5 ↓
Mid Mid (pH 6-8) 3.82 10.82 -65.9 3 7 1 83 484.602 5 ↓

Analogs

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Popular Name: 2-[[4-(3,5-dimethylisoxazol-4-yl)sulfonylpiperazin-1-yl]methyl]-6-phenyl-3H-thieno[3,2-e]pyrimidin-4 2-[[4-(3,5-dimethylisoxazol-4-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) 2.23 7.88 -88.28 2 9 1 114 486.599 5 ↓
Mid Mid (pH 6-8) 2.23 6.44 -20.69 1 9 0 112 485.591 5 ↓
Mid Mid (pH 6-8) 2.23 8.36 -70.54 2 9 1 114 486.599 5 ↓

Analogs

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Popular Name: 2-[[4-(3,5-dimethylisoxazol-4-yl)sulfonylpiperazin-1-yl]methyl]-5-(2-furyl)-3H-thieno[3,2-e]pyrimidi 2-[[4-(3,5-dimethylisoxazol-4-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) 1.17 6.94 -91.38 2 10 1 127 476.56 5 ↓
Mid Mid (pH 6-8) 1.63 6.89 -23.33 2 10 0 128 475.552 4 ↓
Mid Mid (pH 6-8) 1.63 6.53 -24.58 2 10 0 128 475.552 4 ↓

Analogs

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Popular Name: 2-(carboxymethylsulfanyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic 2-(carboxymethylsulfanyl)-5-meth…

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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) 1.65 4.52 -92.96 1 7 -2 126 298.301 4 ↓
Hi High (pH 8-9.5) 2.11 3.33 -162.28 0 7 -3 129 297.293 4 ↓

Analogs

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Popular Name: 2-(4-ethoxy-4-oxo-butyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic 2-(4-ethoxy-4-oxo-butyl)sulfanyl…

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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) 2.88 7.11 -55.67 1 7 -1 112 355.417 8 ↓
Hi High (pH 8-9.5) 3.34 5.91 -102.12 0 7 -2 115 354.409 8 ↓

Analogs

31786729
31786729

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Popular Name: methyl methyl

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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 5.66 -86.67 2 9 1 114 469.59 6 ↓
Mid Mid (pH 6-8) 2.31 5.45 -51.73 1 9 0 117 468.582 6 ↓
Mid Mid (pH 6-8) 1.85 4.2 -19.96 1 9 0 113 468.582 6 ↓

Analogs

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Popular Name: 5,6-dimethyl-2-[[4-[5-(phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]methyl]-1H-thieno[3,2-e]pyrimid 5,6-dimethyl-2-[[4-[5-(phenoxyme…

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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 8.65 -25.69 1 8 0 92 478.574 6 ↓
Lo Low (pH 4.5-6) 3.32 10.9 -64.27 2 8 1 93 479.582 6 ↓

Analogs

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Popular Name: 2-[[4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]methyl]-5-(2-furyl)-3H-thieno[3,2-e]pyrimidin-4-one 2-[[4-(4-acetyl-2-fluoro-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) 3.10 10.01 -82.92 2 7 1 84 453.519 5 ↓
Mid Mid (pH 6-8) 3.10 12.23 -62.76 2 7 1 84 453.519 5 ↓
Mid Mid (pH 6-8) 3.10 8.56 -19.92 1 7 0 82 452.511 5 ↓

Analogs

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Popular Name: 5-(2-furyl)-2-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]methyl]-3H-thieno[3,2-e]pyrimidin-4- 5-(2-furyl)-2-[[4-[5-(trifluorom…

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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) 3.11 9.7 -79.85 2 7 1 79 462.477 5 ↓
Mid Mid (pH 6-8) 3.11 8.24 -18.1 1 7 0 78 461.469 5 ↓
Mid Mid (pH 6-8) 3.11 11.66 -63 2 7 1 79 462.477 5 ↓

Analogs

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Popular Name: 2-[(Z)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[5,4-d]pyrimidin-2-yl)-2-(2-fluorophenyl)vinyl]su 2-[(Z)-1-(6-ethoxycarbonyl-5-met…

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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) 3.43 9.69 -72.04 1 7 -1 112 447.489 8 ↓
Hi High (pH 8-9.5) 3.89 9.4 -110.25 0 7 -2 115 446.481 8 ↓

Analogs

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Popular Name: 4-[[4-[[2-(4-hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]phenyl]sulfonylam 4-[[4-[[2-(4-hydroxy-5,6-dimethy…

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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 4.54 -63.19 3 10 -1 161 509.611 10 ↓
Hi High (pH 8-9.5) 2.93 3.23 -101.2 2 10 -2 164 508.603 10 ↓

Analogs

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Popular Name: 2-(4-hydroxy-5,6-dimethyl-thieno[3,2-e]pyrimidin-2-yl)sulfanyl-N-[4-[(5-methylisoxazol-3-yl)sulfamoy 2-(4-hydroxy-5,6-dimethyl-thieno…

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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) 3.22 4.79 -66.36 2 10 -1 149 504.595 7 ↓
Hi High (pH 8-9.5) 3.67 3.48 -104.35 1 10 -2 152 503.587 7 ↓
Lo Low (pH 4.5-6) 3.22 4.78 -28.68 3 10 0 147 505.603 7 ↓

Analogs

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Popular Name: 2-[2-[(4-ethoxycarbonylphenyl)amino]-2-oxo-ethyl]sulfanyl-4-hydroxy-5-methyl-thieno[4,5-e]pyrimidine 2-[2-[(4-ethoxycarbonylphenyl)am…

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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) 3.76 7.45 -58.31 2 9 -1 141 446.486 8 ↓
Hi High (pH 8-9.5) 4.21 6.26 -102.99 1 9 -2 144 445.478 8 ↓

Analogs

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Popular Name: 5-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)-3H-thieno[2,3-d]pyrimidin-4-one 5-(4-fluorophenyl)-2-(6-methyl-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) 3.65 7.83 -15.99 1 4 0 59 337.379 2 ↓
Mid Mid (pH 6-8) 4.11 6.5 -50.37 0 4 -1 62 336.371 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) 2.59 6.33 -15.68 1 6 0 85 329.381 4 ↓
Mid Mid (pH 6-8) 3.05 5.05 -47.06 0 6 -1 88 328.373 4 ↓

Analogs

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Popular Name: 5-isobutyl-2-(6-methyl-2-pyridyl)-3H-thieno[2,3-d]pyrimidin-4-one 5-isobutyl-2-(6-methyl-2-pyridyl…

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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) 3.00 6.89 -14.81 1 4 0 59 299.399 3 ↓
Hi High (pH 8-9.5) 3.45 5.46 -53.02 0 4 -1 62 298.391 3 ↓

Analogs

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Popular Name: 5-(4-fluorophenyl)-6-methyl-2-(6-methyl-2-pyridyl)-3H-thieno[2,3-d]pyrimidin-4-one 5-(4-fluorophenyl)-6-methyl-2-(6…

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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 8.59 -15.53 1 4 0 59 351.406 2 ↓
Hi High (pH 8-9.5) 4.33 7.18 -51.48 0 4 -1 62 350.398 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.22 5.41 -16.03 1 6 0 85 315.354 3 ↓
Mid Mid (pH 6-8) 2.67 4.12 -47.12 0 6 -1 88 314.346 3 ↓

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) 4.56 8.74 -20.22 2 6 0 84 415.559 6 ↓
Hi High (pH 8-9.5) 5.02 7.78 -38.64 2 6 0 92 415.559 6 ↓
Mid Mid (pH 6-8) 4.56 9.47 -58.64 3 6 1 89 416.567 6 ↓

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) 4.56 8.88 -17.98 2 6 0 84 415.559 6 ↓
Hi High (pH 8-9.5) 5.02 7.58 -40.46 2 6 0 92 415.559 6 ↓
Mid Mid (pH 6-8) 4.56 9.48 -58.63 3 6 1 89 416.567 6 ↓

Analogs

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Popular Name: 2-(1,6-dimethyl-2-oxo-3-pyridyl)-5-(5-methyl-2-thienyl)-3H-thieno[2,3-d]pyrimidin-4-one 2-(1,6-dimethyl-2-oxo-3-pyridyl)…

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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 8.5 -38.35 1 5 0 68 369.471 2 ↓
Mid Mid (pH 6-8) 3.54 7.33 -71.58 0 5 -1 71 368.463 2 ↓

Analogs

31933682
31933682
12857648
12857648
12619305
12619305

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Popular Name: 2-[(benzyl-methyl-amino)methyl]-5-(p-tolyl)thieno[3,2-e]pyrimidin-4-ol 2-[(benzyl-methyl-amino)methyl]-…

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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) 4.22 9.56 -19.68 1 4 0 49 375.497 5 ↓

Analogs

12857648
12857648
12619305
12619305

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Popular Name: 2-[(benzyl-methyl-amino)methyl]-5-phenyl-thieno[3,2-e]pyrimidin-4-ol 2-[(benzyl-methyl-amino)methyl]-…

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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) 3.78 8.88 -19.51 1 4 0 49 361.47 5 ↓
Mid Mid (pH 6-8) 3.78 11 -69.99 2 4 1 50 362.478 5 ↓

Analogs

14241460
14241460

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Popular Name: 2-[4-[(Z)-2-chloro-2-[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[5,4-d]pyrimidin-2-yl]vinyl]phe 2-[4-[(Z)-2-chloro-2-[6-methyl-5…

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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) 4.76 10.49 -69.29 1 6 -1 95 445.948 8 ↓
Hi High (pH 8-9.5) 5.22 10.18 -98.51 0 6 -2 98 444.94 8 ↓

Analogs

14241459
14241459

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Popular Name: 2-[4-[(Z)-2-chloro-2-[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[5,4-d]pyrimidin-2-yl]vinyl]phe 2-[4-[(Z)-2-chloro-2-[6-methyl-5…

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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) 4.76 10.58 -66.98 1 6 -1 95 445.948 8 ↓
Hi High (pH 8-9.5) 5.22 10.28 -95.45 0 6 -2 98 444.94 8 ↓

Analogs

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Popular Name: 5-(2-thienyl)-2-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]methyl]-3H-thieno[3,2-e]pyrimidin- 5-(2-thienyl)-2-[[4-[5-(trifluor…

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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) 3.75 9.69 -76.46 2 6 1 66 478.545 5 ↓
Mid Mid (pH 6-8) 3.75 8.23 -15.78 1 6 0 65 477.537 5 ↓
Mid Mid (pH 6-8) 4.21 9.46 -44.28 1 6 0 69 477.537 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.76 5.51 -92.89 2 11 1 140 482.564 6 ↓
Mid Mid (pH 6-8) 1.21 5.26 -54.41 1 11 0 143 481.556 6 ↓
Mid Mid (pH 6-8) 0.76 3.67 -21.5 1 11 0 139 481.556 6 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-[(7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulf N-(2,5-dimethoxyphenyl)-2-[(7-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) 3.44 4.05 -19.35 2 7 0 93 391.474 6 ↓
Hi High (pH 8-9.5) 3.90 2.71 -50.17 1 7 -1 96 390.466 6 ↓

Analogs

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Popular Name: N,5-dimethyl-4-oxo-2-(2-pyridyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide N,5-dimethyl-4-oxo-2-(2-pyridyl)…

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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) 1.52 2.47 -20.78 2 6 0 88 300.343 2 ↓
Mid Mid (pH 6-8) 1.98 1.18 -51.04 1 6 -1 91 299.335 2 ↓

Analogs

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Popular Name: allyl allyl

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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) 4.34 5.69 -22.31 2 6 0 92 376.821 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.86 5.11 -18.54 2 7 0 102 394.836 5 ↓
Hi High (pH 8-9.5) 3.86 5.7 -10.98 2 7 0 102 394.836 5 ↓

Analogs

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Popular Name: 6-ethyl-2-(6-morpholino-3-pyridyl)-3H-thieno[2,3-d]pyrimidin-4-one 6-ethyl-2-(6-morpholino-3-pyridy…

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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) 2.87 6.59 -49.2 2 6 1 72 343.432 3 ↓
Mid Mid (pH 6-8) 2.87 6.71 -11.6 1 6 0 71 342.424 3 ↓
Mid Mid (pH 6-8) 3.33 5.22 -47.94 1 6 0 75 342.424 3 ↓

Analogs

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Popular Name: 5,6-dimethyl-2-(6-morpholino-3-pyridyl)-3H-thieno[2,3-d]pyrimidin-4-one 5,6-dimethyl-2-(6-morpholino-3-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) 2.68 6.37 -48.4 2 6 1 72 343.432 2 ↓
Mid Mid (pH 6-8) 2.68 6.52 -11.57 1 6 0 71 342.424 2 ↓

Analogs

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Popular Name: 3-(5,6-dimethyl-4-oxo-1H-thieno[2,3-d]pyrimidin-2-yl)-N-(1H-pyrazol-3-yl)propanamide 3-(5,6-dimethyl-4-oxo-1H-thieno[…

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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) 1.21 3.94 -21.13 3 7 0 104 317.374 4 ↓

Analogs

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Popular Name: N-(2-cyclopentylpyrazol-3-yl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]a N-(2-cyclopentylpyrazol-3-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) 4.88 9.96 -20.43 2 7 0 93 469.567 6 ↓
Mid Mid (pH 6-8) 5.34 8.72 -44.42 1 7 -1 96 468.559 6 ↓

Analogs

34876290
34876290
34876293
34876293

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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) 1.78 3.01 -23.25 2 7 0 93 339.417 8 ↓
Lo Low (pH 4.5-6) 1.78 4.32 -58.15 3 7 1 98 340.425 8 ↓

Parameters Provided:

ring.id = 13361
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 = 13361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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