UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-hydrazino-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine 7-hydrazino-2,5-dimethyl-3-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) 2.32 -3.86 -10.83 3 5 0 68 253.309 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) 4.13 2.67 -10.44 0 6 0 73 417.918 7 ↓

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) 4.13 12.66 -10.47 0 6 0 74 417.918 7 ↓

Analogs

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Popular Name: 5-allylsulfanyl-9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetr 5-allylsulfanyl-9-(4-chloropheny…

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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) 6.72 2.65 -6.68 0 3 0 30 371.937 5 ↓

Analogs

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Popular Name: N',N'-dimethyl-N-(8-methyl-9-phenyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl N',N'-dimethyl-N-(8-methyl-9-phe…

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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) 4.69 1.67 -51.24 2 5 1 46 352.506 6 ↓

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) 5.94 3.07 -8.5 0 5 0 56 403.935 6 ↓

Analogs

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Popular Name: 2-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 2-[[9-(4-chlorophenyl)-8-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) 4.81 -0.97 -10.91 2 5 0 73 388.924 5 ↓

Analogs

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Popular Name: N-butyl-3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-amine N-butyl-3-methyl-9-phenyl-2,6,7-…

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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) 4.16 0.21 -9.86 1 4 0 42 280.375 5 ↓

Analogs

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Popular Name: 4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-2-thiol 4,8-dimethyl-7-phenyl-1,5,9-tria…

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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) 3.47 0.59 -10.4 0 3 0 30 255.346 1 ↓

Analogs

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Popular Name: 3-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 3-[[9-(4-chlorophenyl)-8-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) 5.99 2.75 -10.34 0 4 0 47 401.963 5 ↓

Analogs

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Popular Name: 3-[[9-(4-chlorophenyl)-8-methyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sul 3-[[9-(4-chlorophenyl)-8-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) 5.99 2.49 -9.93 0 4 0 47 401.963 5 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-8-methyl-9-phenyl-3-tert-butyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-a N-(2-methoxyethyl)-8-methyl-9-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) 4.65 0.48 -11.8 1 5 0 51 338.455 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) 2.83 2.72 -16.61 0 6 0 73 369.446 8 ↓

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) 3.84 10.2 -9.39 0 5 0 57 349.312 5 ↓

Analogs

8603120
8603120

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Popular Name: 3-(4-fluorophenyl)-N-isopropyl-2,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide 3-(4-fluorophenyl)-N-isopropyl-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) 2.75 8.3 -11.73 1 5 0 59 326.375 3 ↓

Analogs

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Popular Name: 2,7-dimethyl-3-(m-tolyl)-N-sec-butyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-3-(m-tolyl)-N-sec-b…

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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) 3.55 9.9 -12.08 1 5 0 59 336.439 4 ↓

Analogs

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Popular Name: 2,7-dimethyl-3-(m-tolyl)-N-sec-butyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide 2,7-dimethyl-3-(m-tolyl)-N-sec-b…

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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) 3.55 9.9 -12.1 1 5 0 59 336.439 4 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-2,7-dimethyl-3-(m-tolyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide N-(2-methoxyethyl)-2,7-dimethyl-…

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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) 2.32 6.84 -12.63 1 6 0 69 338.411 5 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2,7-dimethyl-3-(m-tolyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide N-(3-methoxypropyl)-2,7-dimethyl…

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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 7.59 -13.25 1 6 0 69 352.438 6 ↓

Analogs

15733117
15733117
15733118
15733118

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Popular Name: N-butyl-N,2,7-trimethyl-3-(m-tolyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide N-butyl-N,2,7-trimethyl-3-(m-tol…

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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) 3.55 11.36 -10.83 0 5 0 51 350.466 5 ↓

Analogs

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Popular Name: N-butyl-N-ethyl-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-butyl-N-ethyl-2,7-dimethyl-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) 3.50 11.68 -10.6 0 5 0 51 350.466 6 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-(2-diethylaminoethyl)-2,7-dime…

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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) 2.70 10.01 -50.38 2 6 1 64 366.489 7 ↓
Hi High (pH 8-9.5) 2.70 7.7 -12.47 1 6 0 63 365.481 7 ↓

Analogs

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Popular Name: N-(3-ethoxypropyl)-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-(3-ethoxypropyl)-2,7-dimethyl-…

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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 8.25 -12.9 1 6 0 69 352.438 7 ↓

Analogs

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Popular Name: N-(3-isopropoxypropyl)-2,7-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide N-(3-isopropoxypropyl)-2,7-dimet…

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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 8.96 -12.72 1 6 0 69 366.465 7 ↓

Analogs

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Popular Name: 6-(tert-butylsulfonyl)-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine 6-(tert-butylsulfonyl)-3-(4-fluo…

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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) 2.71 5.89 -11.95 2 6 0 90 348.403 3 ↓

Analogs

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Popular Name: 3-(4-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine 3-(4-fluorophenyl)-5,7-dimethylp…

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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) 3.12 2.34 -10.35 0 3 0 30 241.269 1 ↓

Analogs

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Popular Name: 3-(4-fluorophenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-(4-fluorophenyl)-5-methyl-7-(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) 4.03 8.69 -9.76 0 3 0 30 295.239 2 ↓

Analogs

36631425
36631425

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Popular Name: 3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine 3-(4-fluorophenyl)-5-methylpyraz…

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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) 2.51 6.6 -10.02 2 4 0 56 242.257 1 ↓

Analogs

36631425
36631425

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Popular Name: 3-(4-chlorophenyl)-7-hydrazinyl-5-methylpyrazolo[1,5-a]pyrimidine 3-(4-chlorophenyl)-7-hydrazinyl-…

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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) 2.78 -4.13 -9.37 3 5 0 68 273.727 2 ↓

Analogs

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Popular Name: 5-(difluoromethyl)-3-phenyl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 5-(difluoromethyl)-3-phenyl-2-(t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4290 0.33 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4290 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 4290 0.33 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 4290 0.33 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) 4.33 6.32 -40.3 0 4 -1 53 328.22 3 ↓

Analogs

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Popular Name: 4-pyrazolo[1,5-a]pyrimidin-3-ylphenol 4-pyrazolo[1,5-a]pyrimidin-3-ylp…

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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) 1.82 4.26 -12.1 1 4 0 50 211.224 1 ↓

Analogs

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Popular Name: N-(3-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)acetamide N-(3-pyrazolo[1,5-a]pyrimidin-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) 1.49 6.03 -16.95 1 5 0 59 252.277 2 ↓

Analogs

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Popular Name: 1-[3-(3-chlorophenyl)-2-(methoxymethyl)-7-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]ethanone 1-[3-(3-chlorophenyl)-2-(methoxy…

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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) 3.24 8.21 -11.86 0 5 0 57 329.787 4 ↓

Analogs

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Popular Name: 4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide 4-pyrazolo[1,5-a]pyrimidin-3-ylb…

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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) 1.12 3.91 -16.97 2 5 0 73 238.25 2 ↓

Analogs

34832257
34832257
34832263
34832263

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Popular Name: 7-methyl-3-phenyl-2-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid 7-methyl-3-phenyl-2-(propan-2-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) 3.83 10.11 -51.61 0 5 -1 70 294.334 3 ↓

Analogs

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Popular Name: N-ethyl-2-methoxy-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine N-ethyl-2-methoxy-N-[(3-phenylpy…

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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 7.55 -9.09 0 5 0 43 310.401 7 ↓
Mid Mid (pH 6-8) 2.44 9.38 -48.26 1 5 1 44 311.409 7 ↓

Parameters Provided:

ring.id = 1503
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 = 1503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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