UCSF
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Analogs

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Popular Name: 5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)pyridin-2-amine 5-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) -0.25 3.36 -30.32 3 5 1 61 230.295 2 ↓
Hi High (pH 8-9.5) -0.25 2.89 -11.74 2 5 0 60 229.287 2 ↓
Mid Mid (pH 6-8) -0.25 3.83 -78.85 4 5 2 62 231.303 2 ↓

Analogs

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Popular Name: 5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-pyridin-2-amine 5-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.13 4.73 -77.95 3 5 2 48 245.33 3 ↓
Hi High (pH 8-9.5) 0.13 3.79 -11.95 1 5 0 46 243.314 3 ↓
Mid Mid (pH 6-8) 0.13 4.26 -30.35 2 5 1 47 244.322 3 ↓

Analogs

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Popular Name: 5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-pyridin-2-amine 5-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.50 5.54 -78 3 5 2 48 259.357 4 ↓
Hi High (pH 8-9.5) 0.50 4.59 -11.58 1 5 0 46 257.341 4 ↓
Mid Mid (pH 6-8) 0.50 5.07 -30 2 5 1 47 258.349 4 ↓

Analogs

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Popular Name: 5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-propyl-pyridin-2-amine 5-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 1.00 6.3 -78.58 3 5 2 48 273.384 5 ↓
Hi High (pH 8-9.5) 1.00 5.37 -11.36 1 5 0 46 271.368 5 ↓
Mid Mid (pH 6-8) 1.00 5.82 -29.88 2 5 1 47 272.376 5 ↓

Analogs

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Popular Name: 3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)pyridin-2-amine 3-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) -0.30 3.54 -31.76 3 5 1 61 230.295 2 ↓
Hi High (pH 8-9.5) -0.30 3.08 -11.45 2 5 0 60 229.287 2 ↓
Mid Mid (pH 6-8) -0.30 4.02 -76.49 4 5 2 62 231.303 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-pyridin-2-amine 3-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.07 5.1 -75.01 3 5 2 48 245.33 3 ↓
Hi High (pH 8-9.5) 0.07 4.25 -11.87 1 5 0 46 243.314 3 ↓
Mid Mid (pH 6-8) 0.07 4.72 -32.12 2 5 1 47 244.322 3 ↓

Analogs

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Popular Name: 3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-pyridin-2-amine 3-(6,8-dihydro-5H-imidazo[1,2-a]…

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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) 0.45 5.91 -74.96 3 5 2 48 259.357 4 ↓
Hi High (pH 8-9.5) 0.45 5.08 -11.59 1 5 0 46 257.341 4 ↓
Mid Mid (pH 6-8) 0.45 5.54 -31.94 2 5 1 47 258.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-propyl-pyridin-2-amine 3-(6,8-dihydro-5H-imidazo[1,2-a]…

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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 6.67 -75.66 3 5 2 48 273.384 5 ↓
Hi High (pH 8-9.5) 0.95 5.84 -11.49 1 5 0 46 271.368 5 ↓
Mid Mid (pH 6-8) 0.95 6.31 -32 2 5 1 47 272.376 5 ↓

Analogs

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Popular Name: [3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-pyridyl]hydrazine [3-(6,8-dihydro-5H-imidazo[1,2-a…

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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) -0.54 3.41 -32.93 4 6 1 73 245.31 3 ↓
Hi High (pH 8-9.5) -0.54 2.94 -12.9 3 6 0 72 244.302 3 ↓
Mid Mid (pH 6-8) -0.54 3.88 -75.53 5 6 2 74 246.318 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-pyridyl]hydrazine [5-(6,8-dihydro-5H-imidazo[1,2-a…

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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) -0.49 3.26 -31.41 4 6 1 73 245.31 3 ↓
Hi High (pH 8-9.5) -0.49 2.79 -12.75 3 6 0 72 244.302 3 ↓
Mid Mid (pH 6-8) -0.49 3.73 -77.81 5 6 2 74 246.318 3 ↓

Parameters Provided:

ring.id = 98729
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 = 98729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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