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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(3-dimethylaminopropyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-3-hydroxy-5-(3-isopropoxyphenyl (5S)-1-(3-dimethylaminopropyl)-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) 1.82 10.43 -68.45 1 8 0 100 452.555 9 ↓
Mid Mid (pH 6-8) 2.26 8.95 -58.58 2 8 1 97 453.563 8 ↓
Mid Mid (pH 6-8) 1.23 10.34 -52.96 1 8 1 94 453.563 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(3-dimethylaminopropyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-3-hydroxy-5-(3-isopropoxyphenyl (5R)-1-(3-dimethylaminopropyl)-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) 1.82 10.46 -68.78 1 8 0 100 452.555 9 ↓
Mid Mid (pH 6-8) 2.26 8.88 -59.07 2 8 1 97 453.563 8 ↓
Mid Mid (pH 6-8) 1.23 10.31 -52.34 1 8 1 94 453.563 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(2-dimethylaminoethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-5-(3-fluorophenyl)-3-hydroxy-5H- (5S)-1-(2-dimethylaminoethyl)-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) 0.91 9.22 -70 1 7 0 91 398.438 6 ↓
Hi High (pH 8-9.5) 0.91 6.69 -52.44 0 7 -1 89 397.43 6 ↓
Mid Mid (pH 6-8) 1.36 7.88 -70.27 2 7 1 88 399.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(2-dimethylaminoethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-5-(3-fluorophenyl)-3-hydroxy-5H- (5R)-1-(2-dimethylaminoethyl)-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) 0.91 8.85 -63.82 1 7 0 91 398.438 6 ↓
Hi High (pH 8-9.5) 0.91 6.31 -48.62 0 7 -1 89 397.43 6 ↓
Mid Mid (pH 6-8) 1.36 7.35 -60.1 2 7 1 88 399.446 5 ↓

Parameters Provided:

ring.id = 226137
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 = 226137 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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