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

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-ol (1R)-1-phenyl-3-(1,4-thiazepan-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) 2.08 7.15 -38.75 2 2 1 25 252.403 4 ↓
Hi High (pH 8-9.5) 2.08 5.13 -4 1 2 0 23 251.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-ol (1S)-1-phenyl-3-(1,4-thiazepan-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) 2.08 7.23 -38.85 2 2 1 25 252.403 4 ↓
Hi High (pH 8-9.5) 2.08 5.7 -3.97 1 2 0 23 251.395 4 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-N-methyl-1-phenyl-3-(1,4-th…

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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) 1.74 7.88 -41.83 2 2 1 20 265.446 5 ↓
Mid Mid (pH 6-8) 1.74 8.28 -39.31 2 2 1 16 265.446 5 ↓
Lo Low (pH 4.5-6) 1.74 9.4 -118.65 3 2 2 21 266.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-N-methyl-1-phenyl-3-(1,4-th…

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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) 1.74 7.33 -42.73 2 2 1 20 265.446 5 ↓
Mid Mid (pH 6-8) 1.74 8.21 -35.68 2 2 1 16 265.446 5 ↓
Lo Low (pH 4.5-6) 1.74 9.34 -118.45 3 2 2 21 266.454 5 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-N-ethyl-1-phenyl-3-(1,4-thi…

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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) 2.11 8.15 -41.82 2 2 1 20 279.473 6 ↓
Mid Mid (pH 6-8) 2.11 9.15 -39.57 2 2 1 16 279.473 6 ↓
Lo Low (pH 4.5-6) 2.11 10.15 -118.17 3 2 2 21 280.481 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-N-ethyl-1-phenyl-3-(1,4-thi…

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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) 2.11 8.16 -41.09 2 2 1 20 279.473 6 ↓
Mid Mid (pH 6-8) 2.11 9.16 -35.79 2 2 1 16 279.473 6 ↓
Lo Low (pH 4.5-6) 2.11 10.18 -117.75 3 2 2 21 280.481 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-1-phenyl-N-propyl-3-(1,4-th…

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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) 2.61 8.92 -42.67 2 2 1 20 293.5 7 ↓
Mid Mid (pH 6-8) 2.61 9.99 -39.84 2 2 1 16 293.5 7 ↓
Lo Low (pH 4.5-6) 2.61 10.9 -120.49 3 2 2 21 294.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-1-phenyl-N-propyl-3-(1,4-th…

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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) 2.61 8.93 -41.99 2 2 1 20 293.5 7 ↓
Mid Mid (pH 6-8) 2.61 9.93 -36.03 2 2 1 16 293.5 7 ↓
Lo Low (pH 4.5-6) 2.61 10.94 -120.06 3 2 2 21 294.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-N-ethyl-2,2-dimethyl-1-phen…

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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) 3.90 9.39 -40.48 2 2 1 20 307.527 6 ↓
Mid Mid (pH 6-8) 3.90 9.85 -34.53 2 2 1 16 307.527 6 ↓
Lo Low (pH 4.5-6) 3.90 10.77 -114.31 3 2 2 21 308.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-N-ethyl-2,2-dimethyl-1-phen…

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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) 3.90 9.5 -38.9 2 2 1 20 307.527 6 ↓
Mid Mid (pH 6-8) 3.90 10.11 -38.14 2 2 1 16 307.527 6 ↓
Lo Low (pH 4.5-6) 3.90 10.97 -103.08 3 2 2 21 308.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-2,2-dimethyl-1-phenyl-3-(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) 1.27 7.51 -47.18 3 2 1 31 279.473 4 ↓
Mid Mid (pH 6-8) 1.27 8.05 -34.03 3 2 1 30 279.473 4 ↓
Lo Low (pH 4.5-6) 1.27 8.36 -120.59 4 2 2 32 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-2,2-dimethyl-1-phenyl-3-(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) 1.27 6.98 -48.48 3 2 1 31 279.473 4 ↓
Mid Mid (pH 6-8) 1.27 7.86 -38.36 3 2 1 30 279.473 4 ↓
Lo Low (pH 4.5-6) 1.27 8.18 -122.54 4 2 2 32 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,2,2-trimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-N,2,2-trimethyl-1-phenyl-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) 3.52 9.17 -39.78 2 2 1 20 293.5 5 ↓
Mid Mid (pH 6-8) 3.52 9.07 -34.24 2 2 1 16 293.5 5 ↓
Lo Low (pH 4.5-6) 3.52 10.1 -102.3 3 2 2 21 294.508 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N,2,2-trimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-N,2,2-trimethyl-1-phenyl-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) 3.52 8.73 -42.39 2 2 1 20 293.5 5 ↓
Mid Mid (pH 6-8) 3.52 9.15 -38.19 2 2 1 16 293.5 5 ↓
Lo Low (pH 4.5-6) 3.52 9.94 -115.62 3 2 2 21 294.508 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-ol (1R)-2,2-dimethyl-1-phenyl-3-(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) 2.97 8.01 -36.74 2 2 1 25 280.457 4 ↓
Hi High (pH 8-9.5) 2.97 7.2 -3.24 1 2 0 23 279.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-ol (1S)-2,2-dimethyl-1-phenyl-3-(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) 2.97 8 -36.71 2 2 1 25 280.457 4 ↓
Hi High (pH 8-9.5) 2.97 7.14 -3.4 1 2 0 23 279.449 4 ↓

Analogs

42444868
42444868

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-2-amine (2S)-1-phenyl-3-(1,4-thiazepan-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) 1.67 6.73 -43.97 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 1.67 5.99 -2.51 2 2 0 29 250.411 4 ↓
Mid Mid (pH 6-8) 1.67 7.6 -39.03 3 2 1 30 251.419 4 ↓

Analogs

42444866
42444866

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-2-amine (2R)-1-phenyl-3-(1,4-thiazepan-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) 1.67 6.18 -44.25 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 1.67 5.82 -2.61 2 2 0 29 250.411 4 ↓
Mid Mid (pH 6-8) 1.67 7.45 -35.51 3 2 1 30 251.419 4 ↓

Analogs

42444916
42444916

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1R)-1-phenyl-3-(1,4-thiazepan-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) 0.38 5.61 -48.58 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 0.38 5.31 -2.61 2 2 0 29 250.411 4 ↓
Mid Mid (pH 6-8) 0.39 7.28 -39.27 3 2 1 30 251.419 4 ↓

Analogs

42444914
42444914

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Popular Name: (1S)-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine (1S)-1-phenyl-3-(1,4-thiazepan-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) 0.38 6.16 -47.71 3 2 1 31 251.419 4 ↓
Hi High (pH 8-9.5) 0.38 5.81 -3.33 2 2 0 29 250.411 4 ↓
Mid Mid (pH 6-8) 0.39 7.37 -35.52 3 2 1 30 251.419 4 ↓

Parameters Provided:

ring.id = 118088
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 = 118088 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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