UCSF
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Analogs

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Popular Name: (3S)-N,3-dimethyl-1-oxo-N-[(1S)-1-(2-pyridyl)ethyl]isochromane-3-carboxamide (3S)-N,3-dimethyl-1-oxo-N-[(1S)-…

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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) 2.33 9.32 -10.89 0 5 0 60 324.38 3 ↓
Lo Low (pH 4.5-6) 2.33 9.53 -36 1 5 1 61 325.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,3-dimethyl-1-oxo-N-[(1R)-1-(2-pyridyl)ethyl]isochromane-3-carboxamide (3S)-N,3-dimethyl-1-oxo-N-[(1R)-…

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) 2.33 9.16 -11.06 0 5 0 60 324.38 3 ↓
Lo Low (pH 4.5-6) 2.33 9.24 -30.81 1 5 1 61 325.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-1-oxo-N-[(1S)-1-(2-pyridyl)ethyl]isochromane-3-carboxamide (3R)-N,3-dimethyl-1-oxo-N-[(1S)-…

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) 2.33 9.18 -9.19 0 5 0 60 324.38 3 ↓
Lo Low (pH 4.5-6) 2.33 9.29 -34.2 1 5 1 61 325.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-1-oxo-N-[(1R)-1-(2-pyridyl)ethyl]isochromane-3-carboxamide (3R)-N,3-dimethyl-1-oxo-N-[(1R)-…

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) 2.33 9.1 -9.93 0 5 0 60 324.38 3 ↓
Lo Low (pH 4.5-6) 2.33 9.13 -33.21 1 5 1 61 325.388 3 ↓

Parameters Provided:

ring.id = 334080
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 = 334080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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