UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33724458
33724458
19851880
19851880

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8S,8aS)-6-amino-8-(4-fluorophen…

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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) 2.48 5.46 -12.36 2 5 0 107 320.327 1 ↓
Lo Low (pH 4.5-6) 2.48 5.3 -53.36 3 5 1 108 321.335 1 ↓

Analogs

33724458
33724458
19851880
19851880

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aR)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8R,8aR)-6-amino-8-(4-fluorophen…

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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) 2.48 5.46 -12.37 2 5 0 107 320.327 1 ↓
Lo Low (pH 4.5-6) 2.48 5.3 -53.4 3 5 1 108 321.335 1 ↓

Analogs

33724458
33724458
19851880
19851880

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8R,8aS)-6-amino-8-(4-fluorophen…

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) 2.48 5.76 -9.58 2 5 0 107 320.327 1 ↓
Lo Low (pH 4.5-6) 2.48 5.57 -53.02 3 5 1 108 321.335 1 ↓

Analogs

33724458
33724458
34953766
34953766

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(8S,8aS)-6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl]phenoxy]acetamide 2-[3-[(8S,8aS)-6-amino-5,7,7-tri…

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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 2.75 -20.14 4 8 0 159 375.388 4 ↓
Lo Low (pH 4.5-6) 1.08 2.59 -62.57 5 8 1 161 376.396 4 ↓

Analogs

33724458
33724458
34953766
34953766

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(8R,8aS)-6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl]phenoxy]acetamide 2-[3-[(8R,8aS)-6-amino-5,7,7-tri…

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) 1.08 3.08 -20.23 4 8 0 159 375.388 4 ↓
Lo Low (pH 4.5-6) 1.08 2.89 -59.79 5 8 1 161 376.396 4 ↓

Parameters Provided:

ring.id = 59933
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 = 59933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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