UCSF
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Analogs

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Popular Name: (4R)-4-(5-chloro-3-ethyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4R)-4-(5-chloro-3-ethyl-1-methy…

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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) 1.75 4.82 -33.73 3 5 1 60 266.756 2 ↓
Mid Mid (pH 6-8) 1.75 4.36 -9.83 2 5 0 59 265.748 2 ↓

Analogs

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Popular Name: (4S)-4-(5-chloro-3-ethyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4S)-4-(5-chloro-3-ethyl-1-methy…

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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) 1.75 4.49 -33.99 3 5 1 60 266.756 2 ↓
Mid Mid (pH 6-8) 1.75 4.03 -9.3 2 5 0 59 265.748 2 ↓

Analogs

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Popular Name: (4R)-4-(1-allylpyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4R)-4-(1-allylpyrazol-4-yl)-4,5…

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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) 0.80 4.99 -44.99 3 5 1 63 230.295 3 ↓
Hi High (pH 8-9.5) 0.80 3.78 -10.4 2 5 0 59 229.287 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(1-allylpyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4S)-4-(1-allylpyrazol-4-yl)-4,5…

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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) 0.80 4.99 -44.8 3 5 1 63 230.295 3 ↓
Hi High (pH 8-9.5) 0.80 3.68 -9.91 2 5 0 59 229.287 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(5-methyl-1-propyl-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4R)-4-(5-methyl-1-propyl-pyrazo…

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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) 1.26 5.83 -43.81 3 5 1 63 246.338 3 ↓
Hi High (pH 8-9.5) 1.26 4.67 -9.94 2 5 0 59 245.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(5-methyl-1-propyl-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (4S)-4-(5-methyl-1-propyl-pyrazo…

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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) 1.26 5.66 -44.3 3 5 1 63 246.338 3 ↓
Hi High (pH 8-9.5) 1.26 4.34 -9.75 2 5 0 59 245.33 3 ↓

Parameters Provided:

ring.id = 589918
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 = 589918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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