UCSF
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Analogs

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Popular Name: (3S,4S)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3S,4S)-3-(2-propylimidazol-1-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) 0.12 3.97 -100.67 4 4 2 56 211.309 3 ↓
Hi High (pH 8-9.5) 0.12 2.88 -8.03 2 4 0 53 209.293 3 ↓
Mid Mid (pH 6-8) 0.12 3.43 -51.33 3 4 1 55 210.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3R,4S)-3-(2-propylimidazol-1-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) 0.12 3.88 -103.68 4 4 2 56 211.309 3 ↓
Hi High (pH 8-9.5) 0.12 3.19 -5.03 2 4 0 53 209.293 3 ↓
Mid Mid (pH 6-8) 0.12 3.47 -48.16 3 4 1 55 210.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3S,4R)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

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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) 0.12 3.9 -102.3 4 4 2 56 211.309 3 ↓
Hi High (pH 8-9.5) 0.12 2.88 -6.54 2 4 0 53 209.293 3 ↓
Mid Mid (pH 6-8) 0.12 3.42 -48.88 3 4 1 55 210.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3R,4R)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.12 3.89 -103.03 4 4 2 56 211.309 3 ↓
Hi High (pH 8-9.5) 0.12 3.28 -5.82 2 4 0 53 209.293 3 ↓
Mid Mid (pH 6-8) 0.12 3.52 -49.66 3 4 1 55 210.301 3 ↓

Analogs

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Popular Name: (3S,4S)-N-methyl-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3S,4S)-N-methyl-3-(2-propylimid…

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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) 1.03 5.69 -94.61 3 4 2 45 225.336 4 ↓
Hi High (pH 8-9.5) 1.03 3.7 -7.33 1 4 0 39 223.32 4 ↓
Mid Mid (pH 6-8) 1.03 5.11 -45.96 2 4 1 44 224.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N-methyl-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3R,4S)-N-methyl-3-(2-propylimid…

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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) 1.03 5.62 -97.64 3 4 2 45 225.336 4 ↓
Hi High (pH 8-9.5) 1.03 3.89 -4.74 1 4 0 39 223.32 4 ↓
Mid Mid (pH 6-8) 1.03 5.28 -42.74 2 4 1 44 224.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-N-methyl-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3S,4R)-N-methyl-3-(2-propylimid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.03 5.66 -96.28 3 4 2 45 225.336 4 ↓
Hi High (pH 8-9.5) 1.03 3.68 -6.14 1 4 0 39 223.32 4 ↓
Mid Mid (pH 6-8) 1.03 5.16 -43.56 2 4 1 44 224.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-N-methyl-3-(2-propylimidazol-1-yl)tetrahydropyran-4-amine (3R,4R)-N-methyl-3-(2-propylimid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.03 5.58 -97.09 3 4 2 45 225.336 4 ↓
Hi High (pH 8-9.5) 1.03 4.28 -5.84 1 4 0 39 223.32 4 ↓
Mid Mid (pH 6-8) 1.03 5.23 -44.29 2 4 1 44 224.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-ol (3R,4S)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 3.14 -25.73 2 4 1 49 211.285 3 ↓
Mid Mid (pH 6-8) 0.62 2.6 -9.3 1 4 0 47 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-ol (3S,4S)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 3.08 -27.94 2 4 1 49 211.285 3 ↓
Mid Mid (pH 6-8) 0.62 2.64 -8.03 1 4 0 47 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-ol (3R,4R)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 3.08 -28.04 2 4 1 49 211.285 3 ↓
Mid Mid (pH 6-8) 0.62 2.62 -8.11 1 4 0 47 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-(2-propylimidazol-1-yl)tetrahydropyran-4-ol (3S,4R)-3-(2-propylimidazol-1-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 3.42 -27.57 2 4 1 49 211.285 3 ↓
Mid Mid (pH 6-8) 0.62 2.95 -7.32 1 4 0 47 210.277 3 ↓

Parameters Provided:

ring.id = 506415
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 = 506415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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