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Analogs

42718219
42718219

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Popular Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-piperidine-4-carboxylic 1-[(4,5-dimethyl-1,2,4-triazol-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) -0.28 7.95 -66.86 1 6 0 75 252.318 3 ↓
Hi High (pH 8-9.5) -0.28 5.75 -55.62 0 6 -1 74 251.31 3 ↓

Analogs

42718219
42718219

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Popular Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-piperidine-4-carboxylic 1-[(4,5-dimethyl-1,2,4-triazol-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) 0.05 8.43 -66.36 1 6 0 75 266.345 4 ↓
Hi High (pH 8-9.5) 0.05 6.19 -55.12 0 6 -1 74 265.337 4 ↓

Analogs

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Popular Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propyl-piperidine-4-carboxylic 1-[(4,5-dimethyl-1,2,4-triazol-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) 0.61 9.01 -67.14 1 6 0 75 280.372 5 ↓
Hi High (pH 8-9.5) 0.61 6.79 -57.57 0 6 -1 74 279.364 5 ↓

Analogs

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Popular Name: (3R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[(4,5-dimethyl-1,2,4-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) -0.28 7.93 -53.56 1 6 0 75 252.318 3 ↓
Hi High (pH 8-9.5) -0.28 6.1 -52.91 0 6 -1 74 251.31 3 ↓

Analogs

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Popular Name: (3S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[(4,5-dimethyl-1,2,4-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) -0.28 8.12 -50.55 1 6 0 75 252.318 3 ↓
Hi High (pH 8-9.5) -0.28 6.28 -49.55 0 6 -1 74 251.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[(4,5-dimethyl-1,2,4-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) 0.05 8.69 -39.09 1 6 0 75 266.345 4 ↓
Hi High (pH 8-9.5) 0.05 7.13 -48.31 0 6 -1 74 265.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[(4,5-dimethyl-1,2,4-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) 0.05 8.55 -53.48 1 6 0 75 266.345 4 ↓
Hi High (pH 8-9.5) 0.05 6.92 -62.85 0 6 -1 74 265.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(4,5-dimethyl-1,2,4-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) 0.61 9.45 -38.9 1 6 0 75 280.372 5 ↓
Hi High (pH 8-9.5) 0.61 7.89 -48.55 0 6 -1 74 279.364 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(4,5-dimethyl-1,2,4-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) 0.61 9.31 -53.4 1 6 0 75 280.372 5 ↓
Hi High (pH 8-9.5) 0.61 7.67 -63.27 0 6 -1 74 279.364 5 ↓

Analogs

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Popular Name: (3S,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-piperidin-3-amine (3S,4S)-1-[(4,5-dimethyl-1,2,4-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) -0.80 2.84 -10.44 2 5 0 60 223.324 2 ↓
Mid Mid (pH 6-8) -0.80 3.22 -45.04 3 5 1 62 224.332 2 ↓
Lo Low (pH 4.5-6) -0.80 4.91 -44.16 3 5 1 61 224.332 2 ↓

Analogs

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Popular Name: (3S,4R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-piperidin-3-amine (3S,4R)-1-[(4,5-dimethyl-1,2,4-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) -0.80 2.5 -10.58 2 5 0 60 223.324 2 ↓
Mid Mid (pH 6-8) -0.80 2.79 -56.05 3 5 1 62 224.332 2 ↓
Lo Low (pH 4.5-6) -0.80 5.01 -127.85 4 5 2 63 225.34 2 ↓

Analogs

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Popular Name: 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(4,5-dimethyl-1,2,4-triazo…

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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) -0.51 5.55 -104.7 4 5 2 63 239.367 4 ↓
Mid Mid (pH 6-8) -0.51 3.34 -53.76 3 5 1 62 238.359 4 ↓

Analogs

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Popular Name: 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[(4,5-dimethyl-1,2,4-triazo…

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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) 0.47 7.64 -100.68 3 5 2 52 253.394 5 ↓
Mid Mid (pH 6-8) 0.47 5.42 -48.71 2 5 1 51 252.386 5 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[(4,5-dimethyl-1,2,4-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) 0.41 5.11 -48.64 2 5 1 51 252.386 5 ↓
Lo Low (pH 4.5-6) 0.41 7.27 -110.12 3 5 2 52 253.394 5 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[(4,5-dimethyl-1,2,4-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) 0.41 5.27 -55.17 2 5 1 51 252.386 5 ↓
Lo Low (pH 4.5-6) 0.41 7.45 -116.96 3 5 2 52 253.394 5 ↓

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) 1.88 5.87 -49.97 2 7 1 73 282.368 5 ↓
Hi High (pH 8-9.5) 1.88 3.64 -14.26 1 7 0 72 281.36 5 ↓

Parameters Provided:

ring.id = 288702
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 = 288702 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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