UCSF
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Analogs

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Popular Name: 4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazole-3-thiol 4-[(1S)-2-imidazol-1-yl-1-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) 0.22 7.7 -46.53 0 5 -1 49 208.27 3 ↓
Mid Mid (pH 6-8) -0.51 8.57 -44.52 2 5 1 53 210.286 3 ↓
Mid Mid (pH 6-8) 0.22 8.21 -61.72 1 5 0 50 209.278 3 ↓

Analogs

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Popular Name: 4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazole-3-thiol 4-[(1R)-2-imidazol-1-yl-1-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) 0.22 7.99 -46.82 0 5 -1 49 208.27 3 ↓
Mid Mid (pH 6-8) -0.51 8.51 -44.71 2 5 1 53 210.286 3 ↓
Mid Mid (pH 6-8) 0.22 8.51 -55.75 1 5 0 50 209.278 3 ↓

Analogs

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Popular Name: 4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-2-imidazol-1-yl-1-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) 1.38 8.71 -40.81 0 5 -1 49 250.351 5 ↓
Mid Mid (pH 6-8) 1.38 9.22 -49.55 1 5 0 50 251.359 5 ↓
Lo Low (pH 4.5-6) 0.65 9.86 -45.36 2 5 1 53 252.367 5 ↓

Analogs

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Popular Name: 4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-2-imidazol-1-yl-1-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) 1.38 9 -40.85 0 5 -1 49 250.351 5 ↓
Mid Mid (pH 6-8) 1.38 9.51 -54.62 1 5 0 50 251.359 5 ↓
Lo Low (pH 4.5-6) 0.65 9.82 -38.69 2 5 1 53 252.367 5 ↓

Analogs

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Popular Name: 2-[[4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-imidazol-1-yl-1-me…

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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 9.01 -50.85 0 7 -1 89 266.306 6 ↓
Mid Mid (pH 6-8) -0.33 9.52 -71.46 1 7 0 90 267.314 6 ↓

Analogs

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Popular Name: 2-[[4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-imidazol-1-yl-1-me…

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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 9.31 -51.34 0 7 -1 89 266.306 6 ↓
Mid Mid (pH 6-8) -0.33 9.82 -66.88 1 7 0 90 267.314 6 ↓

Analogs

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Popular Name: 2-[[4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-imidazol-1-yl-1-me…

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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) -0.24 8.63 -49.18 0 7 -1 89 280.333 6 ↓
Mid Mid (pH 6-8) -0.24 9.14 -64.46 1 7 0 90 281.341 6 ↓

Analogs

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Popular Name: 2-[[4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-imidazol-1-yl-1-me…

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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) -0.24 8.92 -48.81 0 7 -1 89 280.333 6 ↓
Mid Mid (pH 6-8) -0.24 9.43 -69.22 1 7 0 90 281.341 6 ↓

Analogs

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Popular Name: 2-[[5-ethyl-4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(1S)-2-imidazol-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) 0.33 9.24 -48.61 0 7 -1 89 294.36 7 ↓
Mid Mid (pH 6-8) 0.33 9.75 -64.28 1 7 0 90 295.368 7 ↓

Analogs

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Popular Name: 2-[[5-ethyl-4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(1R)-2-imidazol-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) 0.33 9.52 -48.29 0 7 -1 89 294.36 7 ↓
Mid Mid (pH 6-8) 0.33 10.03 -68.99 1 7 0 90 295.368 7 ↓

Analogs

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Popular Name: 2-[[4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-imidazol-1-yl-1-me…

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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) 0.83 10.01 -48.13 0 7 -1 89 308.387 8 ↓
Mid Mid (pH 6-8) 0.83 10.53 -64.03 1 7 0 90 309.395 8 ↓

Analogs

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Popular Name: 2-[[4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-imidazol-1-yl-1-me…

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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) 0.83 10.3 -47.9 0 7 -1 89 308.387 8 ↓
Mid Mid (pH 6-8) 0.83 10.81 -68.82 1 7 0 90 309.395 8 ↓

Analogs

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Popular Name: 2-[[4-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-2-imidazol-1-yl-1-me…

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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) 0.81 9.67 -48.31 0 7 -1 89 308.387 7 ↓
Mid Mid (pH 6-8) 0.81 10.19 -63.97 1 7 0 90 309.395 7 ↓

Analogs

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Popular Name: 2-[[4-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-2-imidazol-1-yl-1-me…

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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) 0.81 9.96 -48.01 0 7 -1 89 308.387 7 ↓
Mid Mid (pH 6-8) 0.81 10.47 -68.59 1 7 0 90 309.395 7 ↓

Parameters Provided:

ring.id = 544723
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 544723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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