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Popular Name: 1-[(3S)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 1-[(3S)-1-methylpyrrolidin-3-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) 0.70 5.77 -47.23 3 4 1 48 217.296 1 ↓
Hi High (pH 8-9.5) 0.70 3.08 -7.75 2 4 0 47 216.288 1 ↓
Lo Low (pH 4.5-6) 0.70 6.26 -95.58 4 4 2 50 218.304 1 ↓

Analogs

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Popular Name: 1-[(3R)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 1-[(3R)-1-methylpyrrolidin-3-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) 0.70 5.68 -47.4 3 4 1 48 217.296 1 ↓
Hi High (pH 8-9.5) 0.70 3.14 -7.95 2 4 0 47 216.288 1 ↓
Lo Low (pH 4.5-6) 0.70 6.17 -95.77 4 4 2 50 218.304 1 ↓

Analogs

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Popular Name: 2-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-methyl-1-[(3R)-1-methylpyrroli…

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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) 0.79 5.83 -47.92 3 4 1 48 231.323 1 ↓
Hi High (pH 8-9.5) 0.79 3.39 -8.69 2 4 0 47 230.315 1 ↓
Mid Mid (pH 6-8) 0.79 6.27 -87.34 4 4 2 50 232.331 1 ↓

Analogs

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Popular Name: 2-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-methyl-1-[(3S)-1-methylpyrroli…

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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) 0.79 5.17 -48.41 3 4 1 48 231.323 1 ↓
Hi High (pH 8-9.5) 0.79 2.55 -9.42 2 4 0 47 230.315 1 ↓
Mid Mid (pH 6-8) 0.79 5.61 -90.62 4 4 2 50 232.331 1 ↓

Analogs

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Popular Name: 2-ethyl-1-[(3R)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-ethyl-1-[(3R)-1-methylpyrrolid…

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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 6.43 -48.02 3 4 1 48 245.35 2 ↓
Hi High (pH 8-9.5) 1.36 3.91 -8.61 2 4 0 47 244.342 2 ↓
Mid Mid (pH 6-8) 1.36 6.83 -86.38 4 4 2 50 246.358 2 ↓

Analogs

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Popular Name: 2-ethyl-1-[(3S)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-ethyl-1-[(3S)-1-methylpyrrolid…

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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 5.7 -48.5 3 4 1 48 245.35 2 ↓
Hi High (pH 8-9.5) 1.36 3.07 -8.52 2 4 0 47 244.342 2 ↓
Mid Mid (pH 6-8) 1.36 6.13 -86.43 4 4 2 50 246.358 2 ↓

Analogs

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Popular Name: 1-[(3R)-1-methylpyrrolidin-3-yl]-2-propyl-benzimidazol-5-amine 1-[(3R)-1-methylpyrrolidin-3-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) 1.86 6.97 -49.05 3 4 1 48 259.377 3 ↓
Hi High (pH 8-9.5) 1.86 4.44 -7.93 2 4 0 47 258.369 3 ↓
Mid Mid (pH 6-8) 1.86 7.4 -87.78 4 4 2 50 260.385 3 ↓

Analogs

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Popular Name: 1-[(3S)-1-methylpyrrolidin-3-yl]-2-propyl-benzimidazol-5-amine 1-[(3S)-1-methylpyrrolidin-3-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) 1.86 6.39 -48.79 3 4 1 48 259.377 3 ↓
Hi High (pH 8-9.5) 1.86 3.78 -8.43 2 4 0 47 258.369 3 ↓
Mid Mid (pH 6-8) 1.86 6.89 -87.06 4 4 2 50 260.385 3 ↓

Analogs

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Popular Name: 2-isopropyl-1-[(3R)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-isopropyl-1-[(3R)-1-methylpyrr…

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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) 1.84 6.86 -47.59 3 4 1 48 259.377 2 ↓
Hi High (pH 8-9.5) 1.84 4.56 -8.71 2 4 0 47 258.369 2 ↓
Mid Mid (pH 6-8) 1.84 7.44 -85.68 4 4 2 50 260.385 2 ↓

Analogs

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Popular Name: 2-isopropyl-1-[(3S)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-isopropyl-1-[(3S)-1-methylpyrr…

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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) 1.84 6.12 -48.46 3 4 1 48 259.377 2 ↓
Hi High (pH 8-9.5) 1.84 3.5 -8.91 2 4 0 47 258.369 2 ↓
Mid Mid (pH 6-8) 1.84 6.69 -85.79 4 4 2 50 260.385 2 ↓

Analogs

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Popular Name: 2-tert-butyl-1-[(3R)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-tert-butyl-1-[(3R)-1-methylpyr…

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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) 2.51 7.15 -48.36 3 4 1 48 273.404 2 ↓
Hi High (pH 8-9.5) 2.51 4.85 -8.71 2 4 0 47 272.396 2 ↓
Mid Mid (pH 6-8) 2.51 7.54 -84.62 4 4 2 50 274.412 2 ↓

Analogs

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Popular Name: 2-tert-butyl-1-[(3S)-1-methylpyrrolidin-3-yl]benzimidazol-5-amine 2-tert-butyl-1-[(3S)-1-methylpyr…

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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) 2.51 6.63 -49.06 3 4 1 48 273.404 2 ↓
Hi High (pH 8-9.5) 2.51 3.99 -9.08 2 4 0 47 272.396 2 ↓
Mid Mid (pH 6-8) 2.51 7 -85.53 4 4 2 50 274.412 2 ↓

Analogs

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Popular Name: 1-[(3S)-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzimidazol-5-amine 1-[(3S)-1-methylpyrrolidin-3-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) 1.70 5.87 -47.79 3 4 1 48 285.293 2 ↓
Hi High (pH 8-9.5) 1.70 3.18 -6.83 2 4 0 47 284.285 2 ↓

Analogs

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Popular Name: 1-[(3R)-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)benzimidazol-5-amine 1-[(3R)-1-methylpyrrolidin-3-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) 1.70 5.89 -47.89 3 4 1 48 285.293 2 ↓
Hi High (pH 8-9.5) 1.70 3.35 -6.68 2 4 0 47 284.285 2 ↓

Analogs

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Popular Name: 2-ethyl-1-[(3R)-pyrrolidin-3-yl]benzimidazole 2-ethyl-1-[(3R)-pyrrolidin-3-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) 2.06 6.35 -52.32 2 3 1 34 216.308 2 ↓
Hi High (pH 8-9.5) 2.06 4.9 -8.04 1 3 0 30 215.3 2 ↓
Mid Mid (pH 6-8) 2.06 6.79 -91.45 3 3 2 36 217.316 2 ↓

Analogs

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Popular Name: 2-ethyl-1-[(3S)-pyrrolidin-3-yl]benzimidazole 2-ethyl-1-[(3S)-pyrrolidin-3-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) 2.06 5.93 -52.88 2 3 1 34 216.308 2 ↓
Hi High (pH 8-9.5) 2.06 4.56 -8.18 1 3 0 30 215.3 2 ↓
Mid Mid (pH 6-8) 2.06 6.07 -91.09 3 3 2 36 217.316 2 ↓

Analogs

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Popular Name: 5,6-difluoro-1-[(3R)-pyrrolidin-3-yl]benzimidazole 5,6-difluoro-1-[(3R)-pyrrolidin-…

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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) 1.63 5.86 -56.06 2 3 1 34 224.234 1 ↓
Hi High (pH 8-9.5) 1.63 4.41 -6.74 1 3 0 30 223.226 1 ↓
Lo Low (pH 4.5-6) 1.63 6.34 -115.07 3 3 2 36 225.242 1 ↓

Analogs

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Popular Name: 5,6-difluoro-1-[(3S)-pyrrolidin-3-yl]benzimidazole 5,6-difluoro-1-[(3S)-pyrrolidin-…

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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) 1.63 5.85 -56.01 2 3 1 34 224.234 1 ↓
Hi High (pH 8-9.5) 1.63 4.42 -6.64 1 3 0 30 223.226 1 ↓
Lo Low (pH 4.5-6) 1.63 6.32 -114.44 3 3 2 36 225.242 1 ↓

Parameters Provided:

ring.id = 28424
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 = 28424 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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