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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-chloro-4-(4-propyl-1-piperidyl)phthalazine 1-chloro-4-(4-propyl-1-piperidyl…

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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) 5.16 10.03 -8.81 0 3 0 29 289.81 3 ↓
Mid Mid (pH 6-8) 5.16 10.16 -23.18 1 3 1 30 290.818 3 ↓
Mid Mid (pH 6-8) 5.16 10.16 -23.32 1 3 1 30 290.818 3 ↓

Analogs

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Popular Name: N-methyl-1-(1-phthalazin-1-yl-4-piperidyl)methanamine N-methyl-1-(1-phthalazin-1-yl-4-…

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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) 2.10 7.69 -79.69 3 4 2 47 258.369 3 ↓
Hi High (pH 8-9.5) 2.10 7.56 -46.45 2 4 1 46 257.361 3 ↓
Mid Mid (pH 6-8) 2.10 7.71 -80.48 3 4 2 47 258.369 3 ↓

Analogs

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Popular Name: N-methyl-1-[1-(4-methylphthalazin-1-yl)-4-piperidyl]methanamine N-methyl-1-[1-(4-methylphthalazi…

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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) 2.74 8.2 -78.73 3 4 2 47 272.396 3 ↓
Hi High (pH 8-9.5) 2.74 8.05 -47.02 2 4 1 46 271.388 3 ↓
Mid Mid (pH 6-8) 2.74 8.17 -77.04 3 4 2 47 272.396 3 ↓

Analogs

44509189
44509189
44514807
44514807

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Popular Name: N-[(1-phthalazin-1-yl-4-piperidyl)methyl]ethanamine N-[(1-phthalazin-1-yl-4-piperidy…

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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 8.56 -79.51 3 4 2 47 272.396 4 ↓
Mid Mid (pH 6-8) 2.13 8.43 -45.39 2 4 1 46 271.388 4 ↓
Mid Mid (pH 6-8) 2.13 8.57 -79.91 3 4 2 47 272.396 4 ↓

Analogs

44509190
44509190
44514670
44514670

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Popular Name: N-[[1-(4-methylphthalazin-1-yl)-4-piperidyl]methyl]ethanamine N-[[1-(4-methylphthalazin-1-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) 2.77 9.05 -78.52 3 4 2 47 286.423 4 ↓
Hi High (pH 8-9.5) 2.77 8.92 -45.98 2 4 1 46 285.415 4 ↓
Mid Mid (pH 6-8) 2.77 9.03 -76.65 3 4 2 47 286.423 4 ↓

Analogs

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Popular Name: 4-methyl-1-phthalazin-1-yl-piperidine-4-carboxylic 4-methyl-1-phthalazin-1-yl-piper…

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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) 1.81 8.61 -54.56 1 5 0 70 271.32 2 ↓
Hi High (pH 8-9.5) 1.81 8.48 -58.59 0 5 -1 69 270.312 2 ↓
Mid Mid (pH 6-8) 1.81 8.63 -66.35 1 5 0 70 271.32 2 ↓

Analogs

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Popular Name: 4-methyl-1-(4-methylphthalazin-1-yl)piperidine-4-carboxylic 4-methyl-1-(4-methylphthalazin-1…

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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) 2.44 9.11 -53.38 1 5 0 70 285.347 2 ↓
Hi High (pH 8-9.5) 2.44 8.97 -60.04 0 5 -1 69 284.339 2 ↓
Mid Mid (pH 6-8) 2.44 9.09 -62.69 1 5 0 70 285.347 2 ↓

Analogs

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Popular Name: 4-ethyl-1-phthalazin-1-yl-piperidine-4-carboxylic 4-ethyl-1-phthalazin-1-yl-piperi…

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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) 2.14 9.1 -53.81 1 5 0 70 285.347 3 ↓
Hi High (pH 8-9.5) 2.14 8.97 -58.3 0 5 -1 69 284.339 3 ↓
Mid Mid (pH 6-8) 2.14 9.12 -65.84 1 5 0 70 285.347 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-phthalazin-1-yl-piperidine-3-carboxylic (3S)-3-methyl-1-phthalazin-1-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) 1.81 9.02 -49.39 1 5 0 70 271.32 2 ↓
Hi High (pH 8-9.5) 1.81 8.87 -53.78 0 5 -1 69 270.312 2 ↓
Mid Mid (pH 6-8) 1.81 9.02 -61.37 1 5 0 70 271.32 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-phthalazin-1-yl-piperidine-3-carboxylic (3R)-3-methyl-1-phthalazin-1-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) 1.81 8.98 -49.16 1 5 0 70 271.32 2 ↓
Hi High (pH 8-9.5) 1.81 8.83 -53.41 0 5 -1 69 270.312 2 ↓
Mid Mid (pH 6-8) 1.81 8.98 -61.06 1 5 0 70 271.32 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-methylphthalazin-1-yl)piperidine-3-carboxylic (3R)-3-methyl-1-(4-methylphthala…

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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) 2.44 9.51 -47.84 1 5 0 70 285.347 2 ↓
Mid Mid (pH 6-8) 2.44 9.36 -54.87 0 5 -1 69 284.339 2 ↓
Mid Mid (pH 6-8) 2.44 9.48 -56.91 1 5 0 70 285.347 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-methylphthalazin-1-yl)piperidine-3-carboxylic (3S)-3-methyl-1-(4-methylphthala…

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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) 2.44 9.47 -47.44 1 5 0 70 285.347 2 ↓
Mid Mid (pH 6-8) 2.44 9.31 -54.66 0 5 -1 69 284.339 2 ↓
Mid Mid (pH 6-8) 2.44 9.43 -56.73 1 5 0 70 285.347 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-phthalazin-1-yl-piperidine-3-carboxylic (3S)-3-ethyl-1-phthalazin-1-yl-p…

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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) 2.14 9.51 -48.43 1 5 0 70 285.347 3 ↓
Hi High (pH 8-9.5) 2.14 9.37 -52.75 0 5 -1 69 284.339 3 ↓
Mid Mid (pH 6-8) 2.14 9.52 -60.22 1 5 0 70 285.347 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-phthalazin-1-yl-piperidine-3-carboxylic (3R)-3-ethyl-1-phthalazin-1-yl-p…

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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) 2.14 9.43 -39.6 1 5 0 70 285.347 3 ↓
Hi High (pH 8-9.5) 2.14 9.47 -64.09 0 5 -1 69 284.339 3 ↓
Mid Mid (pH 6-8) 2.14 9.61 -51.46 1 5 0 70 285.347 3 ↓

Analogs

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Popular Name: 1-chloro-4-(4-ethyl-4-methyl-1-piperidyl)phthalazine 1-chloro-4-(4-ethyl-4-methyl-1-p…

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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) 4.66 9.38 -8.77 0 3 0 29 289.81 2 ↓
Mid Mid (pH 6-8) 4.66 9.51 -23.47 1 3 1 30 290.818 2 ↓
Mid Mid (pH 6-8) 4.66 9.51 -23.21 1 3 1 30 290.818 2 ↓

Analogs

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Popular Name: (1-phthalazin-1-yl-4-piperidyl)methanol (1-phthalazin-1-yl-4-piperidyl)m…

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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) 1.69 5.12 -25.51 2 4 1 50 244.318 2 ↓
Mid Mid (pH 6-8) 1.69 4.97 -10.61 1 4 0 49 243.31 2 ↓

Analogs

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Popular Name: [1-(4-methylphthalazin-1-yl)-4-piperidyl]methanol [1-(4-methylphthalazin-1-yl)-4-p…

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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) 2.32 5.6 -24.18 2 4 1 50 258.345 2 ↓
Hi High (pH 8-9.5) 2.32 5.46 -11.47 1 4 0 49 257.337 2 ↓
Mid Mid (pH 6-8) 2.32 5.58 -28.1 2 4 1 50 258.345 2 ↓

Analogs

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Popular Name: N-methyl-2-[1-(4-methylphthalazin-1-yl)-4-piperidyl]ethanamine N-methyl-2-[1-(4-methylphthalazi…

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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) 3.19 8.8 -74.44 3 4 2 47 286.423 4 ↓
Hi High (pH 8-9.5) 3.19 8.65 -46.36 2 4 1 46 285.415 4 ↓
Mid Mid (pH 6-8) 3.19 8.77 -74.49 3 4 2 47 286.423 4 ↓

Analogs

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Popular Name: N-methyl-2-(1-phthalazin-1-yl-4-piperidyl)ethanamine N-methyl-2-(1-phthalazin-1-yl-4-…

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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) 2.56 8.29 -75.58 3 4 2 47 272.396 4 ↓
Hi High (pH 8-9.5) 2.56 8.16 -45.61 2 4 1 46 271.388 4 ↓
Mid Mid (pH 6-8) 2.56 8.31 -77.95 3 4 2 47 272.396 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-(4-methylphthalazin-1-yl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(4-methylphth…

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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) 3.13 8.23 -82.23 3 4 2 47 286.423 4 ↓
Hi High (pH 8-9.5) 3.13 8.09 -41.48 2 4 1 46 285.415 4 ↓
Mid Mid (pH 6-8) 3.13 8.21 -83.01 3 4 2 47 286.423 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-(4-methylphthalazin-1-yl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(4-methylphth…

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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) 3.13 8.22 -82.29 3 4 2 47 286.423 4 ↓
Hi High (pH 8-9.5) 3.13 8.07 -41.65 2 4 1 46 285.415 4 ↓
Mid Mid (pH 6-8) 3.13 8.19 -83.09 3 4 2 47 286.423 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-phthalazin-1-yl-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-phthalazin-1-…

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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) 2.50 7.73 -83.72 3 4 2 47 272.396 4 ↓
Hi High (pH 8-9.5) 2.50 7.59 -41.09 2 4 1 46 271.388 4 ↓
Mid Mid (pH 6-8) 2.50 7.74 -87.12 3 4 2 47 272.396 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-phthalazin-1-yl-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-phthalazin-1-…

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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) 2.50 7.73 -83.78 3 4 2 47 272.396 4 ↓
Hi High (pH 8-9.5) 2.50 7.59 -41.28 2 4 1 46 271.388 4 ↓
Mid Mid (pH 6-8) 2.50 7.74 -87.22 3 4 2 47 272.396 4 ↓

Parameters Provided:

ring.id = 16990
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 = 16990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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