UCSF
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Analogs

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Popular Name: 2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 2-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 1.98 5.96 -6.1 2 3 0 44 219.313 1 ↓
Lo Low (pH 4.5-6) 1.98 6.03 -27.78 3 3 1 45 220.321 1 ↓

Analogs

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Popular Name: 2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 2-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 1.98 5.86 -7.01 2 3 0 44 219.313 1 ↓
Lo Low (pH 4.5-6) 1.98 6.03 -28.16 3 3 1 45 220.321 1 ↓

Analogs

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Popular Name: 4-methyl-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-methyl-2-[(4R)-4,5,6,7-tetrahy…

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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) 2.36 6.67 -6.05 2 3 0 44 233.34 1 ↓
Lo Low (pH 4.5-6) 2.36 6.74 -26.8 3 3 1 45 234.348 1 ↓

Analogs

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Popular Name: 4-methyl-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-methyl-2-[(4S)-4,5,6,7-tetrahy…

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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) 2.36 6.57 -6.95 2 3 0 44 233.34 1 ↓
Lo Low (pH 4.5-6) 2.36 6.74 -27.19 3 3 1 45 234.348 1 ↓

Analogs

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Popular Name: 5-methyl-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 5-methyl-2-[(4R)-4,5,6,7-tetrahy…

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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) 2.21 6.55 -6.48 2 3 0 44 233.34 1 ↓
Mid Mid (pH 6-8) 2.21 6.58 -25.2 3 3 1 45 234.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 5-methyl-2-[(4S)-4,5,6,7-tetrahy…

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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) 2.21 6.46 -7.4 2 3 0 44 233.34 1 ↓
Mid Mid (pH 6-8) 2.21 6.59 -25.4 3 3 1 45 234.348 1 ↓

Analogs

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Popular Name: 4-chloro-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-chloro-2-[(4R)-4,5,6,7-tetrahy…

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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) 2.59 6.48 -5.48 2 3 0 44 253.758 1 ↓

Analogs

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Popular Name: 4-chloro-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-chloro-2-[(4S)-4,5,6,7-tetrahy…

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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) 2.59 6.4 -6.18 2 3 0 44 253.758 1 ↓

Analogs

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Popular Name: 4-bromo-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-bromo-2-[(4R)-4,5,6,7-tetrahyd…

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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) 2.72 6.6 -5.41 2 3 0 44 298.209 1 ↓

Analogs

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Popular Name: 4-bromo-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-bromo-2-[(4S)-4,5,6,7-tetrahyd…

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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) 2.72 6.52 -6.11 2 3 0 44 298.209 1 ↓

Analogs

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Popular Name: 4-iodo-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-iodo-2-[(4R)-4,5,6,7-tetrahydr…

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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) 3.00 7.07 -5.04 2 3 0 44 345.209 1 ↓

Analogs

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Popular Name: 4-iodo-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-iodo-2-[(4S)-4,5,6,7-tetrahydr…

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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) 3.00 6.99 -5.72 2 3 0 44 345.209 1 ↓

Analogs

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Popular Name: 4-nitro-2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-nitro-2-[(4R)-4,5,6,7-tetrahyd…

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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) 1.87 6.8 -8.52 2 6 0 90 264.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrazol-3-amine 4-nitro-2-[(4S)-4,5,6,7-tetrahyd…

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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) 1.87 6.71 -8.85 2 6 0 90 264.31 2 ↓

Parameters Provided:

ring.id = 210791
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 = 210791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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