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Analogs

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Popular Name: (2R)-1-[(3R)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2R)-1-[(3R)-3-(4-ethyl-5-sulfan…

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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) 0.54 8.43 -19.68 1 5 0 54 314.48 4 ↓
Mid Mid (pH 6-8) 1.27 8.39 -54.22 0 5 -1 51 313.472 4 ↓

Analogs

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Popular Name: (2R)-1-[(3S)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2R)-1-[(3S)-3-(4-ethyl-5-sulfan…

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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) 0.54 8.25 -17.59 1 5 0 54 314.48 4 ↓
Mid Mid (pH 6-8) 1.27 8.39 -45.87 0 5 -1 51 313.472 4 ↓

Analogs

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Popular Name: (2S)-1-[(3R)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2S)-1-[(3R)-3-(4-ethyl-5-sulfan…

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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) 0.54 8.39 -19.23 1 5 0 54 314.48 4 ↓
Mid Mid (pH 6-8) 1.27 8.36 -53.81 0 5 -1 51 313.472 4 ↓

Analogs

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Popular Name: (2S)-1-[(3S)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2S)-1-[(3S)-3-(4-ethyl-5-sulfan…

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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) 0.54 8.21 -19.64 1 5 0 54 314.48 4 ↓
Mid Mid (pH 6-8) 1.27 8.35 -54.51 0 5 -1 51 313.472 4 ↓

Analogs

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Popular Name: 2-(diethylamino)-1-[(3R)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]ethanone 2-(diethylamino)-1-[(3R)-3-(4-et…

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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) 0.43 9.54 -50.79 2 6 1 58 326.49 6 ↓
Hi High (pH 8-9.5) 1.16 7.45 -52.04 0 6 -1 54 324.474 6 ↓
Mid Mid (pH 6-8) 1.16 9.5 -74.26 1 6 0 55 325.482 6 ↓

Analogs

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Popular Name: 2-(diethylamino)-1-[(3S)-3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]ethanone 2-(diethylamino)-1-[(3S)-3-(4-et…

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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) 0.43 9.37 -51.45 2 6 1 58 326.49 6 ↓
Hi High (pH 8-9.5) 1.16 7.46 -52.22 0 6 -1 54 324.474 6 ↓
Mid Mid (pH 6-8) 1.16 9.51 -74.81 1 6 0 55 325.482 6 ↓

Analogs

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Popular Name: (2S)-2-isopentyloxy-1-[(3S)-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2S)-2-isopentyloxy-1-[(3S)-3-(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) 1.27 9.5 -20.2 1 6 0 63 340.493 6 ↓
Mid Mid (pH 6-8) 2.00 9.47 -54.3 0 6 -1 60 339.485 6 ↓

Analogs

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Popular Name: (2R)-2-isopentyloxy-1-[(3S)-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2R)-2-isopentyloxy-1-[(3S)-3-(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) 1.27 9.48 -20.32 1 6 0 63 340.493 6 ↓
Mid Mid (pH 6-8) 2.00 9.45 -54.47 0 6 -1 60 339.485 6 ↓

Analogs

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Popular Name: (2S)-2-isopentyloxy-1-[(3R)-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2S)-2-isopentyloxy-1-[(3R)-3-(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) 1.27 9.49 -20.31 1 6 0 63 340.493 6 ↓
Mid Mid (pH 6-8) 2.00 9.45 -54.31 0 6 -1 60 339.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-isopentyloxy-1-[(3R)-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]propan-1-one (2R)-2-isopentyloxy-1-[(3R)-3-(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) 1.27 9.51 -20.47 1 6 0 63 340.493 6 ↓
Mid Mid (pH 6-8) 2.00 9.46 -54.44 0 6 -1 60 339.485 6 ↓

Parameters Provided:

ring.id = 351830
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 = 351830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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