UCSF
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Analogs

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Popular Name: 3-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-2-hydroxy-1-phenyl-ethy…

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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) 2.65 5.03 -9.54 3 4 0 65 280.327 4 ↓

Analogs

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Popular Name: 3-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-2-hydroxy-1-phenyl-ethy…

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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) 2.65 5.03 -9.55 3 4 0 65 280.327 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(2-chlorophenyl)ethyl…

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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) 4.28 8.67 -9.99 2 3 0 45 298.773 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(2-chlorophenyl)ethyl…

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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) 4.28 8.66 -9.96 2 3 0 45 298.773 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(4-chlorophenyl)ethyl…

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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) 4.33 8.73 -9.61 2 3 0 45 298.773 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(4-chlorophenyl)ethyl…

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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) 4.33 8.73 -9.57 2 3 0 45 298.773 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(4-bromophenyl)ethyl]…

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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) 4.46 8.84 -9.54 2 3 0 45 343.224 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(4-bromophenyl)ethyl]…

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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) 4.46 8.84 -9.56 2 3 0 45 343.224 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(o-tolyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(o-tolyl)ethyl]amino]…

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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) 4.06 8.7 -8.85 2 3 0 45 278.355 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(o-tolyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(o-tolyl)ethyl]amino]…

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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) 4.06 8.77 -8.87 2 3 0 45 278.355 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(2-fluorophenyl)ethyl…

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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) 3.77 8.27 -10.72 2 3 0 45 282.318 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(2-fluorophenyl)ethyl…

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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) 3.77 8.3 -10.66 2 3 0 45 282.318 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(3-fluorophenyl)ethyl…

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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) 3.79 8.28 -10.63 2 3 0 45 282.318 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(3-fluorophenyl)ethyl…

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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) 3.79 8.28 -10.62 2 3 0 45 282.318 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-(p-tolyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(p-tolyl)ethyl]amino]…

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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) 4.10 8.89 -8.85 2 3 0 45 278.355 3 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(p-tolyl)ethyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(p-tolyl)ethyl]amino]…

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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) 4.10 8.89 -8.82 2 3 0 45 278.355 3 ↓

Analogs

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Popular Name: 3-[(3,4-difluorophenyl)methylamino]-2H-isoquinolin-1-one 3-[(3,4-difluorophenyl)methylami…

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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) 3.35 7.49 -12.34 2 3 0 45 286.281 3 ↓

Parameters Provided:

ring.id = 330953
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 = 330953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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