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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 5.88 -39.71 2 4 1 49 264.393 5 ↓
Mid Mid (pH 6-8) 1.69 3.91 -7.84 1 4 0 48 263.385 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 6.69 -43.64 2 4 1 49 264.393 5 ↓
Mid Mid (pH 6-8) 1.69 4.55 -7.23 1 4 0 48 263.385 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 1.32 6.06 -38.03 2 4 1 49 250.366 5 ↓
Mid Mid (pH 6-8) 1.32 4.58 -3.88 1 4 0 48 249.358 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 1.32 5.44 -40.26 2 4 1 49 250.366 5 ↓
Mid Mid (pH 6-8) 1.32 4.18 -6.76 1 4 0 48 249.358 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanamide (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 0.63 3.76 -37.06 4 5 1 69 282.408 6 ↓
Hi High (pH 8-9.5) 0.63 3.45 -7.88 3 5 0 68 281.4 6 ↓
Hi High (pH 8-9.5) 0.63 2.89 -31.19 4 5 1 72 282.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanamide (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 0.63 3.82 -39.05 4 5 1 69 282.408 6 ↓
Hi High (pH 8-9.5) 0.63 3.77 -7.69 3 5 0 68 281.4 6 ↓
Hi High (pH 8-9.5) 0.63 2.55 -35.03 4 5 1 72 282.408 6 ↓

Analogs

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Popular Name: methyl 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) 1.76 6.57 -35.01 2 5 1 52 297.419 7 ↓
Mid Mid (pH 6-8) 1.76 6 -28.38 2 5 1 55 297.419 7 ↓
Mid Mid (pH 6-8) 1.76 4.52 -4.1 1 5 0 51 296.411 7 ↓

Analogs

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Popular Name: methyl 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) 1.76 7.5 -37.21 2 5 1 52 297.419 7 ↓
Mid Mid (pH 6-8) 1.76 5.92 -31.98 2 5 1 55 297.419 7 ↓
Mid Mid (pH 6-8) 1.76 5.18 -3.96 1 5 0 51 296.411 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-cyclopropyl-2-(cyclopropy…

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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) -0.83 7.71 -73.56 3 5 1 70 283.392 6 ↓
Hi High (pH 8-9.5) -0.83 7.21 -45.71 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.83 6.34 -29.61 2 5 0 69 282.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-cyclopropyl-2-(cyclopropy…

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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) -0.83 7.49 -69.45 3 5 1 70 283.392 6 ↓
Hi High (pH 8-9.5) -0.83 6.35 -35.64 2 5 0 66 282.384 6 ↓
Mid Mid (pH 6-8) -0.83 6 -32.42 2 5 0 69 282.384 6 ↓

Analogs

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Popular Name: methyl 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) 1.40 6.27 -35.26 2 5 1 52 283.392 7 ↓
Mid Mid (pH 6-8) 1.40 5.76 -38.82 2 5 1 55 283.392 7 ↓
Mid Mid (pH 6-8) 1.40 4.35 -4.71 1 5 0 51 282.384 7 ↓

Analogs

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Popular Name: methyl 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) 1.40 6.62 -32.07 2 5 1 52 283.392 7 ↓
Mid Mid (pH 6-8) 1.40 6.81 -37.71 2 5 1 55 283.392 7 ↓
Mid Mid (pH 6-8) 1.40 5.3 -5.02 1 5 0 51 282.384 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanamide (2S)-2-cyclopropyl-2-(cyclopropy…

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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) 0.27 3.47 -36.99 4 5 1 69 268.381 6 ↓
Hi High (pH 8-9.5) 0.27 2.67 -33.58 4 5 1 72 268.381 6 ↓
Hi High (pH 8-9.5) 0.27 3.15 -7.15 3 5 0 68 267.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanamide (2R)-2-cyclopropyl-2-(cyclopropy…

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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) 0.27 2.96 -34.84 4 5 1 69 268.381 6 ↓
Hi High (pH 8-9.5) 0.27 2.16 -36.47 4 5 1 72 268.381 6 ↓
Hi High (pH 8-9.5) 0.27 2.2 -6.64 3 5 0 68 267.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanoic (2S)-2-cyclopropyl-2-(cyclopropy…

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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) -1.20 7.3 -67.37 3 5 1 70 269.365 6 ↓
Hi High (pH 8-9.5) -1.20 6.22 -35.63 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -1.20 5.81 -32.36 2 5 0 69 268.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1,4-oxazepan-4-yl)propanoic (2R)-2-cyclopropyl-2-(cyclopropy…

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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) -1.20 6.56 -61.6 3 5 1 70 269.365 6 ↓
Hi High (pH 8-9.5) -1.20 6.55 -39.56 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -1.20 4.96 -29.46 2 5 0 69 268.357 6 ↓

Analogs

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Popular Name: ethyl 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) 1.78 7.2 -35.05 2 5 1 52 297.419 8 ↓
Mid Mid (pH 6-8) 1.78 6.25 -34.48 2 5 1 55 297.419 8 ↓
Mid Mid (pH 6-8) 1.78 5.46 -4.86 1 5 0 51 296.411 8 ↓

Analogs

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Popular Name: ethyl 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) 1.78 7.55 -31.72 2 5 1 52 297.419 8 ↓
Mid Mid (pH 6-8) 1.78 6.24 -5 1 5 0 51 296.411 8 ↓
Mid Mid (pH 6-8) 1.78 7.08 -32.81 2 5 1 55 297.419 8 ↓

Parameters Provided:

ring.id = 270981
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 = 270981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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