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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-fluoro-N-(2-isoindolin-2-ylethyl)aniline 4-fluoro-N-(2-isoindolin-2-yleth…

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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) 2.97 8.72 -46.13 2 2 1 16 257.332 4 ↓
Hi High (pH 8-9.5) 2.97 6.16 -5.03 1 2 0 15 256.324 4 ↓

Analogs

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Popular Name: 2-bromo-N-(2-isoindolin-2-ylethyl)aniline 2-bromo-N-(2-isoindolin-2-ylethy…

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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) 3.57 9.37 -42.06 2 2 1 16 318.238 4 ↓
Hi High (pH 8-9.5) 3.57 6.81 -3.95 1 2 0 15 317.23 4 ↓

Analogs

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Popular Name: 2-chloro-N-(2-isoindolin-2-ylethyl)aniline 2-chloro-N-(2-isoindolin-2-yleth…

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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) 3.44 9.25 -41.99 2 2 1 16 273.787 4 ↓
Hi High (pH 8-9.5) 3.44 6.69 -3.97 1 2 0 15 272.779 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-3-methyl-aniline N-(2-isoindolin-2-ylethyl)-3-met…

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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 9.33 -41.82 2 2 1 16 253.369 4 ↓
Hi High (pH 8-9.5) 3.23 6.76 -4.34 1 2 0 15 252.361 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-4-methyl-aniline N-(2-isoindolin-2-ylethyl)-4-met…

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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) 3.26 9.34 -41.71 2 2 1 16 253.369 4 ↓
Hi High (pH 8-9.5) 3.26 6.77 -4.31 1 2 0 15 252.361 4 ↓

Analogs

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Popular Name: 4-chloro-N-(2-isoindolin-2-ylethyl)aniline 4-chloro-N-(2-isoindolin-2-yleth…

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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) 3.49 9.17 -44.88 2 2 1 16 273.787 4 ↓
Hi High (pH 8-9.5) 3.49 6.61 -4.35 1 2 0 15 272.779 4 ↓

Analogs

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Popular Name: 2-fluoro-N-(2-isoindolin-2-ylethyl)aniline 2-fluoro-N-(2-isoindolin-2-yleth…

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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) 2.93 8.74 -42.77 2 2 1 16 257.332 4 ↓
Hi High (pH 8-9.5) 2.93 6.18 -4.67 1 2 0 15 256.324 4 ↓

Analogs

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Popular Name: 3-chloro-N-(2-isoindolin-2-ylethyl)aniline 3-chloro-N-(2-isoindolin-2-yleth…

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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) 3.46 9.17 -44.49 2 2 1 16 273.787 4 ↓
Hi High (pH 8-9.5) 3.46 6.61 -4.15 1 2 0 15 272.779 4 ↓

Analogs

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Popular Name: 3-fluoro-N-(2-isoindolin-2-ylethyl)aniline 3-fluoro-N-(2-isoindolin-2-yleth…

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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) 2.95 8.72 -45.75 2 2 1 16 257.332 4 ↓
Hi High (pH 8-9.5) 2.95 6.16 -4.8 1 2 0 15 256.324 4 ↓

Analogs

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Popular Name: 3-bromo-N-(2-isoindolin-2-ylethyl)aniline 3-bromo-N-(2-isoindolin-2-ylethy…

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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) 3.60 9.28 -44.49 2 2 1 16 318.238 4 ↓
Hi High (pH 8-9.5) 3.60 6.72 -4.13 1 2 0 15 317.23 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-2-methyl-aniline N-(2-isoindolin-2-ylethyl)-2-met…

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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) 3.21 9.46 -42.26 2 2 1 16 253.369 4 ↓
Hi High (pH 8-9.5) 3.21 6.89 -4.3 1 2 0 15 252.361 4 ↓

Analogs

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Popular Name: 4-bromo-N-(2-isoindolin-2-ylethyl)aniline 4-bromo-N-(2-isoindolin-2-ylethy…

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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) 3.62 9.28 -45.01 2 2 1 16 318.238 4 ↓
Hi High (pH 8-9.5) 3.62 6.72 -4.28 1 2 0 15 317.23 4 ↓

Analogs

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Popular Name: N-[(2S)-2-isoindolin-2-ylpropyl]aniline N-[(2S)-2-isoindolin-2-ylpropyl]…

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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) 3.14 9.23 -39.15 2 2 1 16 253.369 4 ↓

Analogs

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Popular Name: N-[(2R)-2-isoindolin-2-ylpropyl]aniline N-[(2R)-2-isoindolin-2-ylpropyl]…

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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) 3.14 9.26 -39.2 2 2 1 16 253.369 4 ↓

Parameters Provided:

ring.id = 55579
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 = 55579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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