UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4E)-4-[[[(1R)-1-(3-ethoxyphenyl)ethyl]amino]methylene]isoquinoline-1,3-dione (4E)-4-[[[(1R)-1-(3-ethoxyphenyl…

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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) 3.23 7.27 -13.27 2 5 0 71 336.391 5 ↓

Analogs

26526302
26526302

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Popular Name: (4Z)-4-[[[3-(methoxymethyl)phenyl]methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[3-(methoxymethyl)pheny…

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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) 2.19 5.8 -17.31 2 5 0 71 322.364 5 ↓

Analogs

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Popular Name: N-[4-[[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]methyl]phenyl]butanamide N-[4-[[[(Z)-(1,3-dioxo-4-isoquin…

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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) 2.88 6.52 -22.12 3 6 0 91 363.417 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[(3-ethoxyphenyl)methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[(3-ethoxyphenyl)methyla…

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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) 2.67 6.31 -16.94 2 5 0 71 322.364 5 ↓

Analogs

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Popular Name: N-[3-[[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]methyl]phenyl]butanamide N-[3-[[[(Z)-(1,3-dioxo-4-isoquin…

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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) 2.86 6.52 -21.17 3 6 0 91 363.417 6 ↓

Analogs

26526468
26526468

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Popular Name: 3-[[[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]amino]methyl]-N-propyl-benzamide 3-[[[(Z)-(1,3-dioxo-4-isoquinoly…

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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) 2.31 6.16 -18.56 3 6 0 91 363.417 6 ↓

Analogs

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Popular Name: (4Z)-4-[[(4-propoxyphenyl)methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[(4-propoxyphenyl)methyl…

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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) 3.20 7.3 -14.68 2 5 0 71 336.391 6 ↓

Analogs

26526302
26526302

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Popular Name: (4Z)-4-[[[2-(propoxymethyl)phenyl]methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[2-(propoxymethyl)pheny…

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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) 3.05 7.7 -16.49 2 5 0 71 350.418 7 ↓

Analogs

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Popular Name: (4Z)-4-[[[4-(difluoromethoxy)-3-ethoxy-phenyl]methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[[4-(difluoromethoxy)-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) 2.84 6.68 -18.46 2 6 0 80 388.37 7 ↓

Analogs

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Popular Name: (4Z)-4-[[(2,3-dimethoxyphenyl)methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[(2,3-dimethoxyphenyl)me…

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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) 2.08 5.77 -16.82 2 6 0 80 338.363 5 ↓

Analogs

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Popular Name: (4Z)-4-[[(3-chloro-4-ethoxy-5-methoxy-phenyl)methylamino]methylene]isoquinoline-1,3-dione (4Z)-4-[[(3-chloro-4-ethoxy-5-me…

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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) 3.09 7.07 -17.93 2 6 0 80 386.835 6 ↓

Analogs

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Popular Name: (4E)-4-[[(3-bromo-5-fluoro-phenyl)methylamino]methylene]isoquinoline-1,3-dione (4E)-4-[[(3-bromo-5-fluoro-pheny…

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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) 3.16 6.77 -16.99 2 4 0 62 375.197 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[[(2-ethoxyphenyl)methylamino]methylene]isoquinoline-1,3-dione (4E)-4-[[(2-ethoxyphenyl)methyla…

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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 6.54 -13.35 2 5 0 71 322.364 5 ↓
Mid Mid (pH 6-8) 2.65 6.34 -14.78 2 5 0 71 322.364 5 ↓

Parameters Provided:

ring.id = 116502
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 = 116502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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