UCSF
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Analogs

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Popular Name: 4-(aminomethyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-tetrahydropyran-4-amine 4-(aminomethyl)-N-[(3R)-1,1-diox…

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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) -0.89 -2.66 -57.87 3 5 1 74 263.383 3 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-tetrahydropyran-4-amine 4-(aminomethyl)-N-[(3S)-1,1-diox…

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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) -0.89 -2.75 -65.03 3 5 1 74 263.383 3 ↓

Analogs

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Popular Name: N-[(3S)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N-methyl-tetrahydropyran-4-amine N-[(3S)-3-(aminomethyl)-1,1-diox…

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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) -0.89 -2.15 -61.19 3 5 1 74 263.383 3 ↓
Hi High (pH 8-9.5) -0.89 -2.39 -12.6 2 5 0 73 262.375 3 ↓
Lo Low (pH 4.5-6) -0.89 -0.32 -148.05 4 5 2 75 264.391 3 ↓

Analogs

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Popular Name: N-[(3R)-3-(aminomethyl)-1,1-dioxo-thiolan-3-yl]-N-methyl-tetrahydropyran-4-amine N-[(3R)-3-(aminomethyl)-1,1-diox…

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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) -0.89 -2.38 -65.4 3 5 1 74 263.383 3 ↓
Hi High (pH 8-9.5) -0.89 -2.75 -11.96 2 5 0 73 262.375 3 ↓
Lo Low (pH 4.5-6) -0.89 -0.68 -144.05 4 5 2 75 264.391 3 ↓

Analogs

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Popular Name: (2R,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-tetrahydropyran-4-amine (2R,4R)-N-[(3R)-1,1-dioxothiolan…

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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) 0.86 1.61 -59.94 2 4 1 60 248.368 3 ↓
Mid Mid (pH 6-8) 0.86 0.62 -11.32 1 4 0 55 247.36 3 ↓

Analogs

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Popular Name: (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-tetrahydropyran-4-amine (2S,4R)-N-[(3R)-1,1-dioxothiolan…

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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) 0.86 1.78 -59.07 2 4 1 60 248.368 3 ↓
Mid Mid (pH 6-8) 0.86 0.88 -11.23 1 4 0 55 247.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-tetrahydropyran-4-amine (2R,4S)-N-[(3R)-1,1-dioxothiolan…

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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) 0.86 1.83 -58.88 2 4 1 60 248.368 3 ↓
Mid Mid (pH 6-8) 0.86 0.91 -11.23 1 4 0 55 247.36 3 ↓

Analogs

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Popular Name: (2S,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethyl-tetrahydropyran-4-amine (2S,4S)-N-[(3R)-1,1-dioxothiolan…

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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) 0.86 1.64 -59.87 2 4 1 60 248.368 3 ↓
Mid Mid (pH 6-8) 0.86 0.64 -11.29 1 4 0 55 247.36 3 ↓

Analogs

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Popular Name: (2R,4R)-2-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]tetrahydropyran-4-amine (2R,4R)-2-methyl-N-[(3R)-3-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) 0.80 1.02 -55.25 2 4 1 60 248.368 2 ↓
Mid Mid (pH 6-8) 0.80 0.13 -12.43 1 4 0 55 247.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]tetrahydropyran-4-amine (2S,4R)-2-methyl-N-[(3R)-3-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) 0.80 0.75 -55.01 2 4 1 60 248.368 2 ↓
Mid Mid (pH 6-8) 0.80 -0.14 -12.53 1 4 0 55 247.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]tetrahydropyran-4-amine (2R,4S)-2-methyl-N-[(3R)-3-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) 0.80 0.78 -54.36 2 4 1 60 248.368 2 ↓
Mid Mid (pH 6-8) 0.80 -0.14 -12.51 1 4 0 55 247.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]tetrahydropyran-4-amine (2S,4S)-2-methyl-N-[(3R)-3-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) 0.80 1.06 -54.62 2 4 1 60 248.368 2 ↓
Mid Mid (pH 6-8) 0.80 0.13 -12.47 1 4 0 55 247.36 2 ↓

Parameters Provided:

ring.id = 117584
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 = 117584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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