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Popular Name: (5S)-N-[(3S)-3-cyanotetrahydrothiophen-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxami (5S)-N-[(3S)-3-cyanotetrahydroth…

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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) 1.78 6.82 -24.11 1 5 0 74 337.351 3 ↓
Hi High (pH 8-9.5) 1.97 3.64 -45.14 0 5 -1 81 336.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(3S)-3-cyanotetrahydrothiophen-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxami (5R)-N-[(3S)-3-cyanotetrahydroth…

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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) 1.78 6.81 -26.19 1 5 0 74 337.351 3 ↓
Hi High (pH 8-9.5) 1.97 3.62 -46.53 0 5 -1 81 336.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(3R)-3-cyanotetrahydrothiophen-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxami (5S)-N-[(3R)-3-cyanotetrahydroth…

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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) 1.78 6.81 -25.92 1 5 0 74 337.351 3 ↓
Hi High (pH 8-9.5) 1.97 3.64 -46.51 0 5 -1 81 336.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(3R)-3-cyanotetrahydrothiophen-3-yl]-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carboxami (5R)-N-[(3R)-3-cyanotetrahydroth…

Find On: PubMed — Wikipedia — Google

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) 1.78 6.81 -26.86 1 5 0 74 337.351 3 ↓
Hi High (pH 8-9.5) 1.97 3.6 -44.79 0 5 -1 81 336.343 3 ↓

Parameters Provided:

ring.id = 404356
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 = 404356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=404356&filter.purchasability=annotated

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