UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 1.61 8.27 -10.97 1 3 0 34 211.334 4 ↓
Hi High (pH 8-9.5) 2.34 7.96 -45.2 0 3 -1 31 210.326 4 ↓

Analogs

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Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 1.61 8.32 -10.31 1 3 0 34 211.334 4 ↓
Hi High (pH 8-9.5) 2.34 8.01 -45.45 0 3 -1 31 210.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole-3-thiol 4-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 0.95 7.76 -13.32 1 3 0 34 183.28 3 ↓
Mid Mid (pH 6-8) 1.68 7.73 -45.09 0 3 -1 31 182.272 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,2,4-triazole-3-thiol 4-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 0.95 7.81 -13.47 1 3 0 34 183.28 3 ↓
Mid Mid (pH 6-8) 1.68 7.78 -44.79 0 3 -1 31 182.272 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 1.04 7.43 -11.56 1 3 0 34 197.307 3 ↓
Hi High (pH 8-9.5) 1.76 7.36 -45.28 0 3 -1 31 196.299 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 1.04 7.48 -10.91 1 3 0 34 197.307 3 ↓
Hi High (pH 8-9.5) 1.76 7.4 -45.64 0 3 -1 31 196.299 3 ↓

Analogs

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Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 2.09 8.64 -9.92 1 3 0 34 225.361 4 ↓
Hi High (pH 8-9.5) 2.82 8.4 -45.3 0 3 -1 31 224.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 2.09 8.52 -9.51 1 3 0 34 225.361 4 ↓
Hi High (pH 8-9.5) 2.82 8.45 -45.6 0 3 -1 31 224.353 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(cyclopropylmethyl)pro…

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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) 2.11 9.22 -10.85 1 3 0 34 225.361 5 ↓
Hi High (pH 8-9.5) 2.84 8.87 -45.9 0 3 -1 31 224.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(cyclopropylmethyl)pro…

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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) 2.11 9.22 -10.85 1 3 0 34 225.361 5 ↓
Hi High (pH 8-9.5) 2.84 8.77 -45.72 0 3 -1 31 224.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole-3-thiol 4-[(1S)-1-(cyclopropylmethyl)pro…

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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) 1.45 8.68 -13.43 1 3 0 34 197.307 4 ↓
Mid Mid (pH 6-8) 2.18 8.84 -46.98 0 3 -1 31 196.299 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-1,2,4-triazole-3-thiol 4-[(1R)-1-(cyclopropylmethyl)pro…

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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) 1.45 8.72 -13.58 1 3 0 34 197.307 4 ↓
Mid Mid (pH 6-8) 2.18 8.69 -45.32 0 3 -1 31 196.299 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(cyclopropylmethyl)pro…

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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) 1.54 8.41 -10.95 1 3 0 34 211.334 4 ↓
Hi High (pH 8-9.5) 2.27 8.35 -46.15 0 3 -1 31 210.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(cyclopropylmethyl)pro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.54 8.43 -10.85 1 3 0 34 211.334 4 ↓
Hi High (pH 8-9.5) 2.27 8.32 -46.22 0 3 -1 31 210.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(cyclopropylmethyl)pro…

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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) 2.60 9.43 -9.87 1 3 0 34 239.388 5 ↓
Hi High (pH 8-9.5) 3.32 9.56 -45.93 0 3 -1 31 238.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(cyclopropylmethyl)pro…

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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) 2.60 9.42 -9.73 1 3 0 34 239.388 5 ↓
Hi High (pH 8-9.5) 3.32 9.33 -45.97 0 3 -1 31 238.38 5 ↓

Parameters Provided:

ring.id = 387836
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 = 387836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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