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Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 1.27 4.5 -14.23 1 5 0 83 291.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 1.27 4.5 -14.27 1 5 0 83 291.376 2 ↓

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 1.31 3.36 -19.08 3 5 0 85 325.459 3 ↓
Mid Mid (pH 6-8) 1.31 3.65 -46.65 4 5 1 86 326.467 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 1.31 3.33 -21.58 3 5 0 85 325.459 3 ↓
Mid Mid (pH 6-8) 1.31 3.65 -48.89 4 5 1 86 326.467 3 ↓

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 1.08 5.2 -42.91 2 6 0 100 310.375 3 ↓
Hi High (pH 8-9.5) 1.08 4.9 -55.12 1 6 -1 99 309.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothian-3-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 1.08 5.19 -44.05 2 6 0 100 310.375 3 ↓
Hi High (pH 8-9.5) 1.08 4.89 -55.63 1 6 -1 99 309.367 3 ↓

Parameters Provided:

ring.id = 290137
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 = 290137 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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