UCSF
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Analogs

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Popular Name: 4-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide 4-[4-(1-tert-butylpyrazol-4-yl)-…

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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) 1.17 6.32 -46.36 3 5 1 65 291.419 6 ↓
Mid Mid (pH 6-8) 1.17 4.05 -12.57 2 5 0 64 290.411 6 ↓

Analogs

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Popular Name: N-[2-[4-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]acetamide N-[2-[4-[1-[(2S)-2-hydroxybutyl]…

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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) 0.09 4.35 -50.62 3 6 1 72 307.418 7 ↓
Hi High (pH 8-9.5) 0.09 2.09 -14.68 2 6 0 70 306.41 7 ↓

Analogs

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Popular Name: N-[2-[4-[1-[(2R)-2-hydroxybutyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]acetamide N-[2-[4-[1-[(2R)-2-hydroxybutyl]…

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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) 0.09 4.16 -51.37 3 6 1 72 307.418 7 ↓
Hi High (pH 8-9.5) 0.09 1.9 -15.26 2 6 0 70 306.41 7 ↓

Analogs

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Popular Name: (2S)-N-tert-butyl-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide (2S)-N-tert-butyl-2-[4-(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) 1.86 7.79 -40.11 2 5 1 51 305.446 5 ↓
Mid Mid (pH 6-8) 1.86 5.86 -8.72 1 5 0 50 304.438 5 ↓

Analogs

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Popular Name: (2R)-N-tert-butyl-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide (2R)-N-tert-butyl-2-[4-(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) 1.86 7.88 -39.95 2 5 1 51 305.446 5 ↓
Mid Mid (pH 6-8) 1.86 5.26 -11.57 1 5 0 50 304.438 5 ↓

Analogs

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Popular Name: N-(3-acetylphenyl)-3-nitro-2-methylbenzamide N-(3-acetylphenyl)-3-nitro-2-met…

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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 4.25 -49.43 4 6 1 77 292.407 5 ↓
Hi High (pH 8-9.5) 0.95 1.98 -13.13 3 6 0 76 291.399 5 ↓

Analogs

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Popular Name: (2R)-1-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-ol (2R)-1-[4-(1-butylpyrazol-4-yl)-…

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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) 2.38 7.55 -40.48 2 4 1 42 278.42 7 ↓
Hi High (pH 8-9.5) 2.38 5.22 -6.76 1 4 0 41 277.412 7 ↓

Analogs

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Popular Name: (2S)-1-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-ol (2S)-1-[4-(1-butylpyrazol-4-yl)-…

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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) 2.38 7.45 -40.64 2 4 1 42 278.42 7 ↓
Hi High (pH 8-9.5) 2.38 5.11 -6.78 1 4 0 41 277.412 7 ↓

Analogs

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Popular Name: 4-(1-butylpyrazol-4-yl)-1-but-2-ynyl-3,6-dihydro-2H-pyridine 4-(1-butylpyrazol-4-yl)-1-but-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) 3.12 8.34 -7.11 0 3 0 21 257.381 5 ↓
Mid Mid (pH 6-8) 3.12 10.64 -39.39 1 3 1 22 258.389 5 ↓

Parameters Provided:

ring.id = 398321
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 = 398321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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