UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43427426
43427426
43427428
43427428
43427430
43427430
43427431
43427431
43427522
43427522

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Popular Name: [(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(2R,5R)-5-ethyl-2-methyl-morpho…

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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) 1.90 5.5 -7.66 1 4 0 42 288.391 2 ↓
Lo Low (pH 4.5-6) 1.90 6.83 -40.85 2 4 1 46 289.399 2 ↓

Analogs

43427426
43427426
43427428
43427428
43427430
43427430
43427431
43427431
43427522
43427522

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(2R,5S)-5-ethyl-2-methyl-morpho…

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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) 1.90 4.98 -7.06 1 4 0 42 288.391 2 ↓
Lo Low (pH 4.5-6) 1.90 6.29 -41.06 2 4 1 46 289.399 2 ↓

Analogs

43427426
43427426
43427428
43427428
43427430
43427430
43427431
43427431
43427522
43427522

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(2S,5R)-5-ethyl-2-methyl-morpho…

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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) 1.90 4.95 -7.05 1 4 0 42 288.391 2 ↓
Lo Low (pH 4.5-6) 1.90 6.27 -40.47 2 4 1 46 289.399 2 ↓

Analogs

43427426
43427426
43427428
43427428
43427430
43427430
43427431
43427431
43427522
43427522

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(2S,5S)-5-ethyl-2-methyl-morpho…

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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) 1.90 5.49 -7.56 1 4 0 42 288.391 2 ↓
Lo Low (pH 4.5-6) 1.90 6.84 -40.74 2 4 1 46 289.399 2 ↓

Analogs

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Popular Name: 3-methyl-1-[(3S)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one 3-methyl-1-[(3S)-3-[(2R)-2-methy…

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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) 2.25 9.38 -15.76 0 5 0 50 344.455 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(3S)-3-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one 3-methyl-1-[(3S)-3-[(2S)-2-methy…

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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) 2.25 9.38 -15.34 0 5 0 50 344.455 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one 3-methyl-1-[(3R)-3-[(2R)-2-methy…

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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) 2.25 9.73 -14.07 0 5 0 50 344.455 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(3R)-3-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one 3-methyl-1-[(3R)-3-[(2S)-2-methy…

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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) 2.25 9.74 -14.68 0 5 0 50 344.455 3 ↓

Analogs

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Popular Name: (3,3-dimethylmorpholin-4-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (3,3-dimethylmorpholin-4-yl)-[(3…

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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) 1.48 4.34 -6.92 1 4 0 42 274.364 1 ↓
Lo Low (pH 4.5-6) 1.48 5.6 -40.16 2 4 1 46 275.372 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,3-dimethylmorpholin-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (3,3-dimethylmorpholin-4-yl)-[(3…

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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) 1.48 4.28 -7.39 1 4 0 42 274.364 1 ↓
Lo Low (pH 4.5-6) 1.48 5.54 -40.08 2 4 1 46 275.372 1 ↓

Analogs

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Popular Name: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone [(3S)-1,2,3,4-tetrahydroisoquino…

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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) 1.85 5.29 -7.65 1 4 0 42 288.391 1 ↓
Lo Low (pH 4.5-6) 1.85 6.64 -41.43 2 4 1 46 289.399 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone [(3S)-1,2,3,4-tetrahydroisoquino…

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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) 1.85 5.29 -7.64 1 4 0 42 288.391 1 ↓
Lo Low (pH 4.5-6) 1.85 6.62 -41.74 2 4 1 46 289.399 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone [(3R)-1,2,3,4-tetrahydroisoquino…

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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) 1.85 5.3 -7.15 1 4 0 42 288.391 1 ↓
Lo Low (pH 4.5-6) 1.85 6.58 -41.81 2 4 1 46 289.399 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone [(3R)-1,2,3,4-tetrahydroisoquino…

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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) 1.85 5.31 -7.15 1 4 0 42 288.391 1 ↓
Lo Low (pH 4.5-6) 1.85 6.59 -41.61 2 4 1 46 289.399 1 ↓

Parameters Provided:

ring.id = 65379
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 = 65379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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