UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-(3-methylpyrazol-1-yl)-5,6,7,…

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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) 1.94 6.64 -38.26 3 4 1 58 243.334 2 ↓
Mid Mid (pH 6-8) 1.94 6.16 -7.94 2 4 0 57 242.326 2 ↓

Analogs

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Popular Name: [2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-(3-isopropylpyrazol-1-yl)-5,6…

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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) 2.99 7.91 -37.87 3 4 1 58 271.388 3 ↓
Mid Mid (pH 6-8) 2.99 7.43 -7.51 2 4 0 57 270.38 3 ↓

Analogs

43405602
43405602
43405610
43405610
43406208
43406208
43406225
43406225
43406244
43406244

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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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 8.41 -10.81 0 4 0 55 238.294 1 ↓

Analogs

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Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(3-isopropylpyrazol-1-yl)-5,6,…

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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) 3.56 9.67 -10.71 0 4 0 55 266.348 2 ↓

Analogs

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Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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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) 2.55 7.3 -17.11 2 4 0 57 272.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-(3-isopropylpyrazol-1-yl)-5,6,…

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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) 3.61 8.58 -16.77 2 4 0 57 300.431 3 ↓

Analogs

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Popular Name: N'-hydroxy-2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine N'-hydroxy-2-(3-methylpyrazol-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) 1.06 5.5 -12.57 3 6 0 89 271.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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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) 1.14 5.64 -29.52 4 5 1 82 256.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-(3-isopropylpyrazol-1-yl)-5,6,…

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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) 2.19 6.91 -29.25 4 5 1 82 284.387 3 ↓

Analogs

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Popular Name: 1-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]pyrazole-3-carboxamide 1-[3-(aminomethyl)-5,6,7,8-tetra…

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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) 0.77 2.82 -49.66 5 6 1 101 272.332 3 ↓
Mid Mid (pH 6-8) 0.77 2.33 -10.49 4 6 0 100 271.324 3 ↓

Analogs

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Popular Name: 1-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]-N-methyl-pyrazole-3-carboxamide 1-[3-(aminomethyl)-5,6,7,8-tetra…

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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) 1.15 4.3 -49.7 4 6 1 87 286.359 3 ↓
Mid Mid (pH 6-8) 1.15 3.89 -9.44 3 6 0 86 285.351 3 ↓

Analogs

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Popular Name: 1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-3-carboxamide 1-(3-cyano-5,6,7,8-tetrahydroqui…

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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) 1.34 4.56 -11.36 2 6 0 98 267.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-N-methyl-pyrazole-3-carboxamide 1-(3-cyano-5,6,7,8-tetrahydroqui…

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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 6.06 -11.75 1 6 0 84 281.319 2 ↓

Analogs

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Popular Name: 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-3-carboxamide 1-(3-carbamothioyl-5,6,7,8-tetra…

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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) 1.39 3.41 -20.8 4 6 0 100 301.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]pyrazole-4-carboxamide 1-[3-(aminomethyl)-5,6,7,8-tetra…

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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) 0.46 2.84 -51.17 5 6 1 101 272.332 3 ↓
Mid Mid (pH 6-8) 0.46 2.36 -13.33 4 6 0 100 271.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide 1-(3-cyano-5,6,7,8-tetrahydroqui…

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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 4.59 -14.17 2 6 0 98 267.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide 1-(3-carbamothioyl-5,6,7,8-tetra…

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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 3.49 -19.63 4 6 0 100 301.375 3 ↓

Parameters Provided:

ring.id = 28564
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 = 28564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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