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Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetami N-[2-(3,4-dimethoxyphenyl)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) 2.75 8.52 -43.64 2 8 0 98 442.541 9 ↓

Analogs

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Popular Name: N-(6,6-dimethyl-4-oxo-5,7-dihydrobenzothiazol-2-yl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3- N-(6,6-dimethyl-4-oxo-5,7-dihydr…

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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) 3.52 9.7 -52 2 8 0 110 457.581 5 ↓
Hi High (pH 8-9.5) 3.71 8.28 -71.56 1 8 -1 116 456.573 5 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-2-[[(5E)-4-cyclopropyl-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl]sulfanyl]propanami (2S)-N-cyclopropyl-2-[[(5E)-4-cy…

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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) 2.84 8.44 -18.01 2 6 0 76 367.478 5 ↓

Analogs

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Popular Name: 4-[3-(2,6-dimethyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethyl-pyridine 4-[3-(2,6-dimethyl-4-pyridyl)-1H…

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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) 2.80 7.31 -39.03 1 5 0 67 279.347 1 ↓

Analogs

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Popular Name: 2,6-dimethyl-4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine 2,6-dimethyl-4-[5-(4-pyridyl)-1H…

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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) 1.92 6.09 -37.83 1 5 0 67 251.293 1 ↓

Analogs

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Popular Name: 1-hydroxy-4-(5-phenyl-1,2,4-triazol-3-ylidene)pyridine 1-hydroxy-4-(5-phenyl-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) 2.52 5.72 -42.84 1 5 0 64 238.25 1 ↓

Analogs

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Popular Name: 2-[2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]thiazol-4-yl 2-[2-[[(5E)-4-phenyl-5-(3,4,5-tr…

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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) 4.20 12.22 -55.15 1 7 -1 100 424.531 5 ↓

Analogs

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Popular Name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-tr 4-[3,5-bis(trifluoromethyl)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) 7.92 16.57 -14.03 1 5 0 59 579.595 6 ↓

Analogs

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Popular Name: 4-chloro-2-[[(5E)-4-phenyl-5-(3,4,5-trimethylpyrrol-2-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]-1,3-b 4-chloro-2-[[(5E)-4-phenyl-5-(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) 6.67 14 -15.52 1 5 0 59 452.008 3 ↓

Analogs

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Popular Name: 5-methyl-4-oxo-N-phenyl-2-(4H-1,2,4-triazol-3-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide 5-methyl-4-oxo-N-phenyl-2-(4H-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) 2.14 5.84 -39.15 4 8 1 118 353.387 2 ↓

Analogs

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Popular Name: 7-(difluoromethoxy)-6-methoxy-2-(4H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one 7-(difluoromethoxy)-6-methoxy-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) 1.05 3.57 -30.54 3 8 1 107 310.24 3 ↓

Analogs

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Popular Name: 3-[[3-[2-(ethylamino)-4-pyridyl]-1H-1,2,4-triazol-5-yl]methyl]-1-methyl-isothiourea 3-[[3-[2-(ethylamino)-4-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) 0.65 4.29 -47.1 5 7 1 92 292.392 6 ↓
Hi High (pH 8-9.5) 1.15 4.6 -96.43 4 7 -1 94 290.376 4 ↓
Hi High (pH 8-9.5) 1.15 5.19 -41.28 5 7 0 95 291.384 4 ↓

Analogs

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Popular Name: 4-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-ethyl-pyridin-2-amine 4-(5-benzyl-1H-1,2,4-triazol-3-y…

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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) 2.86 8.25 -39.27 2 5 0 66 279.347 4 ↓
Mid Mid (pH 6-8) 2.86 8.47 -40.16 3 5 1 68 280.355 4 ↓

Parameters Provided:

ring.id = 4555
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 = 4555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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