UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1,3-dioxo-4H-isoquinolin-2-yl)-6-fluoro-benzonitrile 2-(1,3-dioxo-4H-isoquinolin-2-yl…

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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) 2.21 8.52 -15.96 0 4 0 61 280.258 1 ↓

Analogs

8060936
8060936

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Popular Name: 2-[2-(aminomethyl)-3-fluoro-phenyl]-4H-isoquinoline-1,3-dione 2-[2-(aminomethyl)-3-fluoro-phen…

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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) 1.64 6.31 -39.53 3 4 1 65 285.298 2 ↓
Hi High (pH 8-9.5) 1.64 5.79 -11.95 2 4 0 63 284.29 2 ↓

Analogs

3885192
3885192

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Popular Name: 2-[4-[(1S)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[4-[(1S)-1-aminoethyl]phenyl]-…

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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) 0.25 6.55 -51.46 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.25 6.25 -12.08 2 4 0 63 280.327 2 ↓

Analogs

3885192
3885192

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Popular Name: 2-[4-[(1R)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[4-[(1R)-1-aminoethyl]phenyl]-…

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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) 0.25 6.55 -51.85 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.25 6.22 -12.64 2 4 0 63 280.327 2 ↓

Analogs

3018839
3018839

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Popular Name: 2-[3-[(1S)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[3-[(1S)-1-aminoethyl]phenyl]-…

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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) 0.23 6.54 -51.13 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.23 6.21 -12.98 2 4 0 63 280.327 2 ↓

Analogs

3018839
3018839

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Popular Name: 2-[3-[(1R)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[3-[(1R)-1-aminoethyl]phenyl]-…

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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) 0.23 6.55 -50.66 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.23 6.22 -12.22 2 4 0 63 280.327 2 ↓

Analogs

13777016
13777016
13777018
13777018

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Popular Name: 2-[2-[(1S)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[2-[(1S)-1-aminoethyl]phenyl]-…

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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) 0.20 6.68 -46.65 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.20 6.36 -11.97 2 4 0 63 280.327 2 ↓

Analogs

13777016
13777016
13777018
13777018

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Popular Name: 2-[2-[(1R)-1-aminoethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[2-[(1R)-1-aminoethyl]phenyl]-…

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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) 0.20 6.76 -46.99 3 4 1 65 281.335 2 ↓
Hi High (pH 8-9.5) 0.20 6.43 -12.53 2 4 0 63 280.327 2 ↓

Analogs

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Popular Name: 2-(3-fluoro-4-hydroxy-phenyl)-4H-isoquinoline-1,3-dione 2-(3-fluoro-4-hydroxy-phenyl)-4H…

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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) 2.26 5.01 -13.37 1 4 0 58 271.247 1 ↓
Mid Mid (pH 6-8) 2.26 5.77 -56.05 0 4 -1 60 270.239 1 ↓

Analogs

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Popular Name: 2-[4-(hydroxymethyl)phenyl]-4H-isoquinoline-1,3-dione 2-[4-(hydroxymethyl)phenyl]-4H-i…

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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) 1.72 5.11 -14.5 1 4 0 58 267.284 2 ↓

Analogs

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Popular Name: 2-(3-hydroxy-2-methyl-phenyl)-4H-isoquinoline-1,3-dione 2-(3-hydroxy-2-methyl-phenyl)-4H…

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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) 2.73 6.04 -13.53 1 4 0 58 267.284 1 ↓

Analogs

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Popular Name: 2-(3-hydroxy-4-methyl-phenyl)-4H-isoquinoline-1,3-dione 2-(3-hydroxy-4-methyl-phenyl)-4H…

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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) 2.75 5.68 -14.02 1 4 0 58 267.284 1 ↓

Analogs

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Popular Name: 2-(2-fluoro-4-hydroxy-phenyl)-4H-isoquinoline-1,3-dione 2-(2-fluoro-4-hydroxy-phenyl)-4H…

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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) 2.00 5.1 -14.43 1 4 0 58 271.247 1 ↓
Hi High (pH 8-9.5) 2.00 5.86 -53.8 0 4 -1 60 270.239 1 ↓

Analogs

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Popular Name: 2-(4-chloro-3-hydroxy-phenyl)-4H-isoquinoline-1,3-dione 2-(4-chloro-3-hydroxy-phenyl)-4H…

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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) 2.77 5.5 -12.43 1 4 0 58 287.702 1 ↓
Hi High (pH 8-9.5) 2.77 6.26 -56.03 0 4 -1 60 286.694 1 ↓

Analogs

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Popular Name: 2-(3-chloro-4-hydroxy-phenyl)-4H-isoquinoline-1,3-dione 2-(3-chloro-4-hydroxy-phenyl)-4H…

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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) 2.77 5.5 -12.67 1 4 0 58 287.702 1 ↓
Hi High (pH 8-9.5) 2.77 6.27 -52.33 0 4 -1 60 286.694 1 ↓

Analogs

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Popular Name: 2-(2-chloro-4-hydroxy-phenyl)-4H-isoquinoline-1,3-dione 2-(2-chloro-4-hydroxy-phenyl)-4H…

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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) 2.51 5.77 -13.06 1 4 0 58 287.702 1 ↓
Hi High (pH 8-9.5) 2.51 6.53 -52.9 0 4 -1 60 286.694 1 ↓

Analogs

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Popular Name: 2-[2-(hydroxymethyl)phenyl]-4H-isoquinoline-1,3-dione 2-[2-(hydroxymethyl)phenyl]-4H-i…

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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) 1.68 5.62 -13.92 1 4 0 58 267.284 2 ↓

Analogs

3018839
3018839

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Popular Name: 2-(3-ethynylphenyl)-4H-isoquinoline-1,3-dione 2-(3-ethynylphenyl)-4H-isoquinol…

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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) 2.13 8.98 -14.15 0 3 0 37 261.28 1 ↓

Analogs

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Popular Name: 2-[2-[(1S)-1-hydroxyethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[2-[(1S)-1-hydroxyethyl]phenyl…

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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 6.18 -12.15 1 4 0 58 281.311 2 ↓

Analogs

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Popular Name: 2-[2-[(1R)-1-hydroxyethyl]phenyl]-4H-isoquinoline-1,3-dione 2-[2-[(1R)-1-hydroxyethyl]phenyl…

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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 6.18 -12.05 1 4 0 58 281.311 2 ↓

Analogs

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Popular Name: 2-(5-bromo-2-methoxy-phenyl)-4H-isoquinoline-1,3-dione 2-(5-bromo-2-methoxy-phenyl)-4H-…

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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) 3.18 7.87 -13.95 0 4 0 47 346.18 2 ↓

Parameters Provided:

ring.id = 76523
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 = 76523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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