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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -0.92 -0.84 -59.94 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -0.92 -0.66 -13.08 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -0.92 1.81 -142.32 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (1S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -0.92 -0.09 -56.96 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -0.92 -0.6 -14.09 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -0.92 2 -143.76 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-pyridylmethyl)thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-1,…

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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 -0.86 -60.68 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -1.03 -1.69 -13.15 2 5 0 76 269.37 4 ↓
Mid Mid (pH 6-8) -1.03 -0.22 -112.63 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-pyridylmethyl)thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-1,…

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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 -0.88 -56.58 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -1.03 -1.16 -12.38 2 5 0 76 269.37 4 ↓
Mid Mid (pH 6-8) -1.03 -0.22 -123.69 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3R)-N-[(6-methoxy-2-pyridyl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(6-methoxy-2-pyridyl)met…

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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) 0.24 -0.29 -61.57 2 5 1 73 257.335 4 ↓
Mid Mid (pH 6-8) 0.24 -1.47 -14.59 1 5 0 68 256.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(6-methoxy-2-pyridyl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(6-methoxy-2-pyridyl)met…

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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) 0.24 -0.29 -62.26 2 5 1 73 257.335 4 ↓
Mid Mid (pH 6-8) 0.24 -1.43 -16.38 1 5 0 68 256.327 4 ↓

Analogs

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Popular Name: (3S)-N-[(6-methoxy-2-pyridyl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(6-methoxy-2-pyridyl)met…

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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) 0.69 0.13 -58.44 2 5 1 73 271.362 4 ↓
Mid Mid (pH 6-8) 0.69 -1.06 -13.68 1 5 0 68 270.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(6-methoxy-2-pyridyl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(6-methoxy-2-pyridyl)met…

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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) 0.69 0.15 -57 2 5 1 73 271.362 4 ↓
Mid Mid (pH 6-8) 0.69 -1.01 -14.44 1 5 0 68 270.354 4 ↓

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-[(6-methoxy-2-pyridyl)methyl]amino]acetic 2-[[(3R)-1,1-dioxothiolan-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) -1.18 2.38 -47.97 1 7 0 101 314.363 6 ↓
Mid Mid (pH 6-8) -1.18 0.67 -57.64 0 7 -1 100 313.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(6-methoxy-2-pyridyl)methyl]amino]acetic 2-[[(3S)-1,1-dioxothiolan-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) -1.18 1.81 -34.9 1 7 0 101 314.363 6 ↓
Mid Mid (pH 6-8) -1.18 0.08 -52.82 0 7 -1 100 313.355 6 ↓

Analogs

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Popular Name: (3R,4S)-1,1-dioxo-4-[[(1S)-1-(2-pyridyl)ethyl]amino]thiolan-3-ol (3R,4S)-1,1-dioxo-4-[[(1S)-1-(2-…

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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) -0.51 -0.55 -46.7 3 5 1 84 257.335 3 ↓
Hi High (pH 8-9.5) -0.51 -1.85 -14.17 2 5 0 79 256.327 3 ↓
Hi High (pH 8-9.5) -0.51 -0.01 -33.04 2 5 0 87 256.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-1,1-dioxo-4-[[(1R)-1-(2-pyridyl)ethyl]amino]thiolan-3-ol (3R,4S)-1,1-dioxo-4-[[(1R)-1-(2-…

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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) -0.51 -0.67 -47.77 3 5 1 84 257.335 3 ↓
Hi High (pH 8-9.5) -0.51 -1.73 -14.24 2 5 0 79 256.327 3 ↓
Hi High (pH 8-9.5) -0.51 -0.13 -33.63 2 5 0 87 256.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1,1-dioxo-4-[[(1S)-1-(2-pyridyl)ethyl]amino]thiolan-3-ol (3R,4R)-1,1-dioxo-4-[[(1S)-1-(2-…

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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) -0.51 -1.28 -50.01 3 5 1 84 257.335 3 ↓
Hi High (pH 8-9.5) -0.51 -2.3 -14.23 2 5 0 79 256.327 3 ↓
Hi High (pH 8-9.5) -0.51 -0.75 -41.76 2 5 0 87 256.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1,1-dioxo-4-[[(1R)-1-(2-pyridyl)ethyl]amino]thiolan-3-ol (3R,4R)-1,1-dioxo-4-[[(1R)-1-(2-…

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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) -0.51 -1.16 -53.13 3 5 1 84 257.335 3 ↓
Hi High (pH 8-9.5) -0.51 -2.43 -14.72 2 5 0 79 256.327 3 ↓
Hi High (pH 8-9.5) -0.51 -0.62 -47.33 2 5 0 87 256.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-[(5-ethyl-2-pyridyl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-ethyl-N-[(5-ethyl-2-pyrid…

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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) 1.39 5.27 -50.82 1 4 1 51 283.417 5 ↓
Mid Mid (pH 6-8) 1.39 3.2 -13.13 0 4 0 50 282.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-[(5-ethyl-2-pyridyl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-ethyl-N-[(5-ethyl-2-pyrid…

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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) 1.39 5.04 -49.5 1 4 1 51 283.417 5 ↓
Mid Mid (pH 6-8) 1.39 2.81 -12.79 0 4 0 50 282.409 5 ↓

Parameters Provided:

ring.id = 117497
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 = 117497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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