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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-(methylamino)-3-quinazolin-4-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.76 6.3 -10.58 1 4 0 62 284.388 5 ↓
Lo Low (pH 4.5-6) 2.76 7.53 -48.45 2 4 1 66 285.396 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-quinazolin-4-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.76 6.48 -9.77 1 4 0 62 284.388 5 ↓
Lo Low (pH 4.5-6) 2.76 7.7 -47.81 2 4 1 66 285.396 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanenitrile (2S)-2-amino-2-cyclopropyl-3-qui…

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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) 2.38 5.79 -10.38 2 4 0 76 270.361 4 ↓
Lo Low (pH 4.5-6) 2.38 6.08 -53.23 3 4 1 77 271.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanenitrile (2R)-2-amino-2-cyclopropyl-3-qui…

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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) 2.38 5.76 -10.66 2 4 0 76 270.361 4 ↓
Lo Low (pH 4.5-6) 2.38 6.06 -53.35 3 4 1 77 271.369 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-quinazolin-4-ylsulfanyl-propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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 7.38 -9.06 1 4 0 62 298.415 6 ↓
Lo Low (pH 4.5-6) 3.13 8.35 -46.45 2 4 1 66 299.423 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-quinazolin-4-ylsulfanyl-propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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 7.19 -9.85 1 4 0 62 298.415 6 ↓
Lo Low (pH 4.5-6) 3.13 8.2 -45.11 2 4 1 66 299.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-quinazolin-4-ylsulfanyl-propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.24 8.17 -37.03 2 5 0 83 303.387 6 ↓
Hi High (pH 8-9.5) 0.24 7.42 -52.06 1 5 -1 78 302.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-quinazolin-4-ylsulfanyl-propanoic (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.24 8.12 -37.01 2 5 0 83 303.387 6 ↓
Hi High (pH 8-9.5) 0.24 7.19 -47.09 1 5 -1 78 302.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-quinazolin-4-ylsulfanyl-propanamide (2S)-2-cyclopropyl-2-(methylamin…

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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) 1.70 4.38 -49.14 4 5 1 85 303.411 6 ↓
Mid Mid (pH 6-8) 1.70 3.23 -11.22 3 5 0 81 302.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-quinazolin-4-ylsulfanyl-propanamide (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.70 4.73 -48.74 4 5 1 85 303.411 6 ↓
Mid Mid (pH 6-8) 1.70 3.58 -11.33 3 5 0 81 302.403 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) 2.46 6.74 -10.65 2 5 0 78 303.387 6 ↓
Mid Mid (pH 6-8) 2.46 7.01 -48.69 3 5 1 80 304.395 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) 2.46 6.4 -10.35 2 5 0 78 303.387 6 ↓
Mid Mid (pH 6-8) 2.46 6.68 -48.51 3 5 1 80 304.395 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanoic (2R)-2-amino-2-cyclopropyl-3-qui…

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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) -0.14 6.99 -38.68 3 5 0 94 289.36 5 ↓
Hi High (pH 8-9.5) -0.14 6.73 -49.67 2 5 -1 92 288.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanoic (2S)-2-amino-2-cyclopropyl-3-qui…

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Activity (Go SEA)

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) -0.14 6.98 -39.27 3 5 0 94 289.36 5 ↓
Hi High (pH 8-9.5) -0.14 6.79 -50.36 2 5 -1 92 288.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanamide (2R)-2-amino-2-cyclopropyl-3-qui…

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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) 1.33 3.28 -54.96 5 5 1 97 289.384 5 ↓
Mid Mid (pH 6-8) 1.33 3.03 -11.79 4 5 0 95 288.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-quinazolin-4-ylsulfanyl-propanamide (2S)-2-amino-2-cyclopropyl-3-qui…

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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) 1.33 2.9 -54.7 5 5 1 97 289.384 5 ↓
Mid Mid (pH 6-8) 1.33 2.59 -11.69 4 5 0 95 288.376 5 ↓

Parameters Provided:

ring.id = 272487
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 = 272487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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