UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40081872
40081872
40081874
40081874
40083389
40083389
40084551
40084551
40084552
40084552

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Popular Name: (5S)-4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrr (5S)-4-(4-benzyloxy-2-methyl-ben…

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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) 5.14 15.48 -76.85 1 7 0 83 528.649 12 ↓

Analogs

40080219
40080219
40080221
40080221
40081872
40081872
40081874
40081874
40083389
40083389

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Popular Name: (5R)-4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrr (5R)-4-(4-benzyloxy-2-methyl-ben…

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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) 5.14 15.39 -77.23 1 7 0 83 528.649 12 ↓

Analogs

40048661
40048661
40048662
40048662
40048843
40048843
40048844
40048844
40052009
40052009

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Popular Name: (5S)-4-(4-benzyloxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrro (5S)-4-(4-benzyloxy-3-methyl-ben…

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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) 5.62 15.67 -74.62 1 6 0 74 512.65 11 ↓

Analogs

40048661
40048661
40048662
40048662
40048843
40048843
40048844
40048844
40085423
40085423

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Popular Name: (5R)-4-(4-benzyloxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrro (5R)-4-(4-benzyloxy-3-methyl-ben…

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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) 5.62 16.06 -79.71 1 6 0 74 512.65 11 ↓

Analogs

40075045
40075045
40075046
40075046
40109548
40109548
40109549
40109549
40109550
40109550

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Popular Name: (5S)-4-(4-benzyloxybenzoyl)-5-(4-chlorophenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one (5S)-4-(4-benzyloxybenzoyl)-5-(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) 4.74 13.25 -70.99 1 6 0 74 490.987 9 ↓
Hi High (pH 8-9.5) 4.74 10.71 -57.78 0 6 -1 73 489.979 9 ↓

Analogs

40075045
40075045
40075046
40075046
40109548
40109548
40109549
40109549
40109550
40109550

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-(4-benzyloxybenzoyl)-5-(4-chlorophenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one (5R)-4-(4-benzyloxybenzoyl)-5-(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) 4.74 13.81 -73.56 1 6 0 74 490.987 9 ↓
Hi High (pH 8-9.5) 4.74 11.27 -56.03 0 6 -1 73 489.979 9 ↓

Analogs

33768583
33768583
33768584
33768584
33808361
33808361
33808362
33808362
33808363
33808363

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Popular Name: (5S)-4-(4-benzyloxybenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyr (5S)-4-(4-benzyloxybenzoyl)-1-(2…

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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) 3.40 10.41 -80.95 2 8 0 104 502.567 10 ↓
Hi High (pH 8-9.5) 3.40 7.88 -61.66 1 8 -1 102 501.559 10 ↓

Analogs

33768583
33768583
33768584
33768584
33808361
33808361
33808362
33808362
33808363
33808363

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-(4-benzyloxybenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyr (5R)-4-(4-benzyloxybenzoyl)-1-(2…

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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) 3.40 10.04 -74.08 2 8 0 104 502.567 10 ↓
Hi High (pH 8-9.5) 3.40 7.49 -62.39 1 8 -1 102 501.559 10 ↓

Analogs

40075043
40075043
40075223
40075223
40075226
40075226
40116260
40116260
40116262
40116262

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Popular Name: (5S)-4-(4-benzyloxybenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one (5S)-4-(4-benzyloxybenzoyl)-1-(2…

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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) 4.81 14.14 -69.23 1 6 0 74 484.596 11 ↓
Hi High (pH 8-9.5) 4.81 11.94 -60.11 0 6 -1 73 483.588 11 ↓
Lo Low (pH 4.5-6) 4.81 13.32 -48.56 2 6 1 71 485.604 11 ↓

Analogs

40075043
40075043
40075223
40075223
40075226
40075226
40116260
40116260
40116262
40116262

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-(4-benzyloxybenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one (5R)-4-(4-benzyloxybenzoyl)-1-(2…

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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) 4.81 14.25 -74.83 1 6 0 74 484.596 11 ↓
Hi High (pH 8-9.5) 4.81 11.95 -59.12 0 6 -1 73 483.588 11 ↓
Lo Low (pH 4.5-6) 4.81 13.44 -54.9 2 6 1 71 485.604 11 ↓

Parameters Provided:

ring.id = 26098
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 = 26098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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