UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38601575
38601575
38601577
38601577
38601579
38601579

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,6R,12S,12aS)-7-chloro-4-(dimethylamino)-1,6,10,12-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,12,1 (4S,4aR,6R,12S,12aS)-7-chloro-4-…

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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) 0.14 1.01 -73.78 6 9 0 165 462.886 2 ↓
Hi High (pH 8-9.5) 0.14 -0.08 -112.21 4 9 -2 167 460.87 2 ↓
Hi High (pH 8-9.5) 0.14 1.99 -119.65 5 9 -1 168 461.878 2 ↓

Analogs

38601577
38601577
38601579
38601579
38601573
38601573

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,6R,12S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,12-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,12,1 (4S,4aR,6R,12S,12aR)-7-chloro-4-…

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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) 0.14 0.18 -57.54 6 9 0 165 462.886 2 ↓
Hi High (pH 8-9.5) 0.14 1.16 -109.8 5 9 -1 168 461.878 2 ↓
Hi High (pH 8-9.5) 0.14 -1.61 -53.65 5 9 -1 164 461.878 2 ↓

Analogs

38601579
38601579
38601573
38601573
38601575
38601575

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,6R,12R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,12-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,12,1 (4S,4aR,6R,12R,12aS)-7-chloro-4-…

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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) 0.14 1.74 -75.1 6 9 0 165 462.886 2 ↓
Hi High (pH 8-9.5) 0.14 2.72 -122.23 5 9 -1 168 461.878 2 ↓
Hi High (pH 8-9.5) 0.14 -0.33 -58.16 5 9 -1 164 461.878 2 ↓

Analogs

38601573
38601573
38601575
38601575
38601577
38601577

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,6R,12R,12aR)-7-chloro-4-(dimethylamino)-1,6,10,12-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,12,1 (4S,4aR,6R,12R,12aR)-7-chloro-4-…

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) 0.14 1.91 -63.38 6 9 0 165 462.886 2 ↓
Hi High (pH 8-9.5) 0.14 1.1 -117.16 4 9 -2 167 460.87 2 ↓
Hi High (pH 8-9.5) 0.14 0.11 -56.59 5 9 -1 164 461.878 2 ↓

Parameters Provided:

ring.id = 597309
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 = 597309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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