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Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-1,1-dioxo-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 0.54 -0.01 -14.83 2 4 0 73 258.368 1 ↓
Lo Low (pH 4.5-6) 0.54 0.25 -65.29 3 4 1 75 259.376 1 ↓
Lo Low (pH 4.5-6) 0.54 0.38 -37.06 3 4 1 74 259.376 1 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-1,1-dioxo-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 0.54 0.04 -14.55 2 4 0 73 258.368 1 ↓
Lo Low (pH 4.5-6) 0.54 0.22 -60.29 3 4 1 75 259.376 1 ↓
Lo Low (pH 4.5-6) 0.54 0.42 -37.6 3 4 1 74 259.376 1 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 0.91 0.32 -12.27 1 4 0 59 272.395 2 ↓
Mid Mid (pH 6-8) 0.91 1.56 -49.94 2 4 1 64 273.403 2 ↓
Lo Low (pH 4.5-6) 0.91 2.46 -112.47 3 4 2 65 274.411 2 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 0.91 0.61 -14.62 1 4 0 59 272.395 2 ↓
Mid Mid (pH 6-8) 0.91 1.81 -58.25 2 4 1 64 273.403 2 ↓
Lo Low (pH 4.5-6) 0.91 2.47 -117.27 3 4 2 65 274.411 2 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-ethyl-1,1-dioxo-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 1.29 1.2 -11.98 1 4 0 59 286.422 3 ↓
Mid Mid (pH 6-8) 1.29 2.37 -46.65 2 4 1 64 287.43 3 ↓
Lo Low (pH 4.5-6) 1.29 3.26 -110.27 3 4 2 65 288.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-ethyl-1,1-dioxo-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 1.29 1.47 -14.18 1 4 0 59 286.422 3 ↓
Mid Mid (pH 6-8) 1.29 2.61 -54.77 2 4 1 64 287.43 3 ↓
Lo Low (pH 4.5-6) 1.29 3.28 -114.7 3 4 2 65 288.438 3 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-1,1-dioxo-N-propyl-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 1.79 1.97 -11.83 1 4 0 59 300.449 4 ↓
Mid Mid (pH 6-8) 1.79 3.13 -46.99 2 4 1 64 301.457 4 ↓
Lo Low (pH 4.5-6) 1.79 4.02 -111.76 3 4 2 65 302.465 4 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-1,1-dioxo-N-propyl-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 1.79 2.22 -13.93 1 4 0 59 300.449 4 ↓
Mid Mid (pH 6-8) 1.79 3.36 -55.22 2 4 1 64 301.457 4 ↓
Lo Low (pH 4.5-6) 1.79 4.04 -116.43 3 4 2 65 302.465 4 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-isopropyl-1,1-dioxo-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 1.59 2.39 -10.39 1 4 0 59 300.449 3 ↓
Mid Mid (pH 6-8) 1.59 3.18 -39.74 2 4 1 64 301.457 3 ↓
Lo Low (pH 4.5-6) 1.59 3.9 -107.84 3 4 2 65 302.465 3 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-isopropyl-1,1-dioxo-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 1.59 1.91 -13.25 1 4 0 59 300.449 3 ↓
Mid Mid (pH 6-8) 1.59 2.96 -49.7 2 4 1 64 301.457 3 ↓
Lo Low (pH 4.5-6) 1.59 3.32 -111.47 3 4 2 65 302.465 3 ↓

Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-(2-methoxyethyl)-1,1-dioxo-thiolan-3-amine (3R)-3-(5,6-dihydro-4H-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) 0.90 0.35 -12.81 1 5 0 68 316.448 5 ↓
Lo Low (pH 4.5-6) 0.90 1.26 -37.29 2 5 1 70 317.456 5 ↓
Lo Low (pH 4.5-6) 0.90 1.49 -45.95 2 5 1 73 317.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-N-(2-methoxyethyl)-1,1-dioxo-thiolan-3-amine (3S)-3-(5,6-dihydro-4H-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) 0.90 0.63 -15.41 1 5 0 68 316.448 5 ↓
Lo Low (pH 4.5-6) 0.90 1.21 -34.86 2 5 1 70 317.456 5 ↓
Lo Low (pH 4.5-6) 0.90 1.76 -54.44 2 5 1 73 317.456 5 ↓

Parameters Provided:

ring.id = 321298
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 = 321298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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