UCSF
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Analogs

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Popular Name: (2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(5-ethyl-2-methyl-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) 0.88 4.71 -40.21 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.88 3.42 -7.74 1 4 0 43 194.282 2 ↓

Analogs

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Popular Name: (2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(5-ethyl-2-methyl-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) 0.88 4.73 -39.92 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.88 3.51 -7.11 1 4 0 43 194.282 2 ↓

Analogs

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Popular Name: (2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(2-methyl-5-propyl-1,2,4-…

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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) 1.38 5.48 -40.15 2 4 1 47 209.317 3 ↓
Hi High (pH 8-9.5) 1.38 4.19 -7.57 1 4 0 43 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(2-methyl-5-propyl-1,2,4-…

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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) 1.38 5.5 -39.8 2 4 1 47 209.317 3 ↓
Hi High (pH 8-9.5) 1.38 4.27 -6.9 1 4 0 43 208.309 3 ↓

Analogs

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Popular Name: (2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(5-isopropyl-2-methyl-1,2…

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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) 1.36 5.16 -40.01 2 4 1 47 209.317 2 ↓
Hi High (pH 8-9.5) 1.36 3.87 -7.67 1 4 0 43 208.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(5-isopropyl-2-methyl-1,2…

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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) 1.36 5.18 -39.6 2 4 1 47 209.317 2 ↓
Hi High (pH 8-9.5) 1.36 3.95 -7.02 1 4 0 43 208.309 2 ↓

Analogs

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Popular Name: (2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(5-tert-butyl-2-methyl-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) 2.03 5.72 -39.98 2 4 1 47 223.344 2 ↓
Hi High (pH 8-9.5) 2.03 4.43 -7.43 1 4 0 43 222.336 2 ↓

Analogs

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Popular Name: (2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(5-tert-butyl-2-methyl-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) 2.03 5.73 -39.67 2 4 1 47 223.344 2 ↓
Hi High (pH 8-9.5) 2.03 4.51 -6.82 1 4 0 43 222.336 2 ↓

Analogs

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Popular Name: (2S)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(5-isobutyl-2-methyl-1,2,…

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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) 1.62 5.94 -39.81 2 4 1 47 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 4.71 -7.11 1 4 0 43 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(5-isobutyl-2-methyl-1,2,…

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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) 1.62 5.95 -39.41 2 4 1 47 223.344 3 ↓
Hi High (pH 8-9.5) 1.62 4.79 -6.5 1 4 0 43 222.336 3 ↓

Parameters Provided:

ring.id = 143440
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 = 143440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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