UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786534
37786534
37786535
37786535
42229421
42229421
42229425
42229425
37024057
37024057

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Popular Name: (4R)-N-(1-ethyl-4-piperidyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4R)-N-(1-ethyl-4-piperidyl)-1-m…

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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 6.32 -36.8 2 4 1 34 263.409 3 ↓
Lo Low (pH 4.5-6) 0.77 7.32 -106.89 3 4 2 39 264.417 3 ↓
Lo Low (pH 4.5-6) 0.77 5.08 -39.11 2 4 1 38 263.409 3 ↓

Analogs

42229421
42229421
42229425
42229425
37024057
37024057
37024059
37024059
30908603
30908603

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(1-ethyl-4-piperidyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (4S)-N-(1-ethyl-4-piperidyl)-1-m…

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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 6.11 -36.74 2 4 1 34 263.409 3 ↓
Lo Low (pH 4.5-6) 0.77 6.52 -100.55 3 4 2 39 264.417 3 ↓
Lo Low (pH 4.5-6) 0.77 4.28 -40.44 2 4 1 38 263.409 3 ↓

Analogs

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Popular Name: (4R)-1-methyl-N-[(2R,4S,5R)-1,2,5-trimethyl-4-piperidyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[(2R,4S,5R)-1,2,…

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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) 1.20 6.81 -34.43 2 4 1 34 277.436 2 ↓
Lo Low (pH 4.5-6) 1.20 7.13 -98.58 3 4 2 39 278.444 2 ↓
Lo Low (pH 4.5-6) 1.20 6.94 -75.58 3 4 2 36 278.444 2 ↓

Analogs

47490568
47490568

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Popular Name: (4R)-1-methyl-N-[(2S,4S,5R)-1,2,5-trimethyl-4-piperidyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[(2S,4S,5R)-1,2,…

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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) 1.20 6.98 -34.3 2 4 1 34 277.436 2 ↓
Lo Low (pH 4.5-6) 1.20 7.79 -106.13 3 4 2 39 278.444 2 ↓
Lo Low (pH 4.5-6) 1.20 7.34 -78.19 3 4 2 36 278.444 2 ↓

Analogs

47490568
47490568

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-N-[(2R,4R,5R)-1,2,5-trimethyl-4-piperidyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[(2R,4R,5R)-1,2,…

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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) 1.20 6.59 -37.05 2 4 1 34 277.436 2 ↓
Lo Low (pH 4.5-6) 1.20 7.47 -104.43 3 4 2 39 278.444 2 ↓
Lo Low (pH 4.5-6) 1.20 6.76 -77.63 3 4 2 36 278.444 2 ↓

Analogs

47490568
47490568

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-N-[(2S,4R,5R)-1,2,5-trimethyl-4-piperidyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[(2S,4R,5R)-1,2,…

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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) 1.20 6.9 -36.76 2 4 1 34 277.436 2 ↓
Lo Low (pH 4.5-6) 1.20 7.79 -104.8 3 4 2 39 278.444 2 ↓
Lo Low (pH 4.5-6) 1.20 7.07 -77.05 3 4 2 36 278.444 2 ↓

Analogs

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Popular Name: (4R)-1-methyl-N-(1-prop-2-ynyl-4-piperidyl)-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-(1-prop-2-ynyl-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) 0.56 5.59 -41.46 2 4 1 38 273.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-N-(1-prop-2-ynyl-4-piperidyl)-4,5,6,7-tetrahydroindazol-4-amine (4S)-1-methyl-N-(1-prop-2-ynyl-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) 0.56 4.82 -42.02 2 4 1 38 273.404 3 ↓

Analogs

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Popular Name: 4-[[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]piperidine-1-carboxamide 4-[[(4R)-1-methyl-4,5,6,7-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) -0.33 3.07 -51.46 4 6 1 81 278.38 2 ↓
Hi High (pH 8-9.5) -0.33 2.08 -14.1 3 6 0 76 277.372 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]piperidine-1-carboxamide 4-[[(4S)-1-methyl-4,5,6,7-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) -0.33 2.34 -54.03 4 6 1 81 278.38 2 ↓
Hi High (pH 8-9.5) -0.33 1.88 -12.44 3 6 0 76 277.372 2 ↓

Parameters Provided:

ring.id = 141716
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 = 141716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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