UCSF
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Analogs

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Popular Name: (3R)-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3R)-1-methyl-N-[(4-methyl-1,2,5…

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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) 0.56 2.12 -46.92 2 5 1 55 197.262 3 ↓
Hi High (pH 8-9.5) 0.56 -0.41 -9.17 1 5 0 54 196.254 3 ↓

Analogs

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Popular Name: (3S)-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3S)-1-methyl-N-[(4-methyl-1,2,5…

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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) 0.56 2.16 -45.46 2 5 1 55 197.262 3 ↓
Hi High (pH 8-9.5) 0.56 -0.4 -10.34 1 5 0 54 196.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3R)-N-methyl-N-[(4-methyl-1,2,5…

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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) 0.56 0.5 -47.28 2 5 1 59 197.262 3 ↓
Hi High (pH 8-9.5) 0.56 -1.2 -8.98 1 5 0 54 196.254 3 ↓
Lo Low (pH 4.5-6) 0.56 1.31 -48.17 2 5 1 55 197.262 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3S)-N-methyl-N-[(4-methyl-1,2,5…

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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) 0.56 0.54 -48.27 2 5 1 59 197.262 3 ↓
Hi High (pH 8-9.5) 0.56 -0.88 -10.11 1 5 0 54 196.254 3 ↓
Lo Low (pH 4.5-6) 0.56 1.35 -48.4 2 5 1 55 197.262 3 ↓

Analogs

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Popular Name: (3R)-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3R)-N-ethyl-N-[(4-methyl-1,2,5-…

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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) 0.94 1.47 -56.41 2 5 1 59 211.289 4 ↓
Hi High (pH 8-9.5) 0.94 0.01 -7.51 1 5 0 54 210.281 4 ↓
Lo Low (pH 4.5-6) 0.94 3.46 -127.66 3 5 2 60 212.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidin-3-amine (3S)-N-ethyl-N-[(4-methyl-1,2,5-…

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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) 0.94 1.07 -50.17 2 5 1 59 211.289 4 ↓
Hi High (pH 8-9.5) 0.94 -0.36 -8.76 1 5 0 54 210.281 4 ↓
Lo Low (pH 4.5-6) 0.94 3.04 -120.81 3 5 2 60 212.297 4 ↓

Analogs

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Popular Name: (3R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N-propyl-pyrrolidin-3-amine (3R)-N-[(4-methyl-1,2,5-oxadiazo…

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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) 1.44 2.14 -56.94 2 5 1 59 225.316 5 ↓
Hi High (pH 8-9.5) 1.44 0.42 -8.78 1 5 0 54 224.308 5 ↓
Lo Low (pH 4.5-6) 1.44 2.99 -45.54 2 5 1 55 225.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N-propyl-pyrrolidin-3-amine (3S)-N-[(4-methyl-1,2,5-oxadiazo…

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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) 1.44 1.79 -50.63 2 5 1 59 225.316 5 ↓
Hi High (pH 8-9.5) 1.44 1.07 -8.14 1 5 0 54 224.308 5 ↓
Lo Low (pH 4.5-6) 1.44 3.22 -48.08 2 5 1 55 225.316 5 ↓

Parameters Provided:

ring.id = 460230
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 = 460230 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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