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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(cyclopentylamino)-1,1-dioxo-thiane-3-carboxylic (3S)-3-(cyclopentylamino)-1,1-di…

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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) -1.38 3.57 -32.5 2 5 0 91 261.343 3 ↓
Hi High (pH 8-9.5) -1.38 2.9 -47.17 1 5 -1 86 260.335 3 ↓

Analogs

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Popular Name: (3R)-3-(cyclopentylamino)-1,1-dioxo-thiane-3-carboxylic (3R)-3-(cyclopentylamino)-1,1-di…

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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) -1.38 3.33 -33.22 2 5 0 91 261.343 3 ↓
Hi High (pH 8-9.5) -1.38 3.12 -46.8 1 5 -1 86 260.335 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopentyl-N-methyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-cyclopent…

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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) 0.41 0.23 -45.63 3 4 1 65 261.411 3 ↓
Hi High (pH 8-9.5) 0.41 -0.57 -9.3 2 4 0 63 260.403 3 ↓
Lo Low (pH 4.5-6) 0.41 2.04 -134.74 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopentyl-N-methyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-cyclopent…

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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) 0.41 0.28 -50.79 3 4 1 65 261.411 3 ↓
Hi High (pH 8-9.5) 0.41 -0.52 -9.64 2 4 0 63 260.403 3 ↓
Lo Low (pH 4.5-6) 0.41 2.04 -134.64 4 4 2 66 262.419 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopentyl-N-ethyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-cyclopent…

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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) 0.78 0.81 -46.31 3 4 1 65 275.438 4 ↓
Mid Mid (pH 6-8) 0.78 0.48 -9.4 2 4 0 63 274.43 4 ↓
Mid Mid (pH 6-8) 0.78 2.42 -41.01 3 4 1 65 275.438 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopentyl-N-ethyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-cyclopent…

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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) 0.78 1.14 -49.54 3 4 1 65 275.438 4 ↓
Mid Mid (pH 6-8) 0.78 0.81 -8.45 2 4 0 63 274.43 4 ↓
Mid Mid (pH 6-8) 0.78 2.11 -41.96 3 4 1 65 275.438 4 ↓

Analogs

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Popular Name: (3S)-3-(cyclopentylamino)-1,1-dioxo-thiane-3-carboxamide (3S)-3-(cyclopentylamino)-1,1-di…

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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) 0.09 0.23 -58.97 4 5 1 94 261.367 3 ↓
Mid Mid (pH 6-8) 0.09 -0.75 -20.04 3 5 0 89 260.359 3 ↓

Analogs

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Popular Name: (3R)-3-(cyclopentylamino)-1,1-dioxo-thiane-3-carboxamide (3R)-3-(cyclopentylamino)-1,1-di…

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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) 0.09 0.29 -59.9 4 5 1 94 261.367 3 ↓
Mid Mid (pH 6-8) 0.09 -0.37 -20.66 3 5 0 89 260.359 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.22 2.87 -11.58 1 5 0 72 275.37 4 ↓
Lo Low (pH 4.5-6) 1.22 3.5 -39.47 2 5 1 77 276.378 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.22 3.43 -11.73 1 5 0 72 275.37 4 ↓
Lo Low (pH 4.5-6) 1.22 3.87 -40.83 2 5 1 77 276.378 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.60 3.79 -11.33 1 5 0 72 289.397 5 ↓
Mid Mid (pH 6-8) 1.60 4.41 -38.98 2 5 1 77 290.405 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.60 4.36 -11.56 1 5 0 72 289.397 5 ↓
Mid Mid (pH 6-8) 1.60 4.76 -40.12 2 5 1 77 290.405 5 ↓

Parameters Provided:

ring.id = 286351
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 = 286351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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