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Analogs

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Popular Name: (2S)-2-phenyl-1-(1,4-thiazepan-4-yl)propan-2-amine (2S)-2-phenyl-1-(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) 2.44 5.43 -40.86 3 2 1 31 251.419 3 ↓
Hi High (pH 8-9.5) 2.44 5.23 -2.28 2 2 0 29 250.411 3 ↓
Mid Mid (pH 6-8) 2.44 6.91 -36.82 3 2 1 30 251.419 3 ↓

Analogs

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Popular Name: (2R)-2-phenyl-1-(1,4-thiazepan-4-yl)propan-2-amine (2R)-2-phenyl-1-(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) 2.44 6.17 -41.81 3 2 1 31 251.419 3 ↓
Hi High (pH 8-9.5) 2.44 5.95 -2.51 2 2 0 29 250.411 3 ↓
Mid Mid (pH 6-8) 2.44 7.55 -35.39 3 2 1 30 251.419 3 ↓

Analogs

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Popular Name: 2-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-[2-(1,4-thiazepan-4-yl)ethyl]a…

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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) 2.24 7.47 -38.76 3 2 1 30 237.392 3 ↓
Hi High (pH 8-9.5) 2.24 5.45 -3.08 2 2 0 29 236.384 3 ↓

Analogs

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Popular Name: 4-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-[2-(1,4-thiazepan-4-yl)ethyl]a…

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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) 1.88 7.43 -37.77 3 2 1 30 237.392 3 ↓
Hi High (pH 8-9.5) 1.88 5.92 -3.3 2 2 0 29 236.384 3 ↓

Analogs

42443493
42443493
42443495
42443495
42443497
42443497

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Popular Name: (2S,3S)-3-phenyl-2-(1,4-thiazepan-4-yl)butan-1-amine (2S,3S)-3-phenyl-2-(1,4-thiazepa…

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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) 2.39 5.41 -47.21 3 2 1 31 265.446 4 ↓
Lo Low (pH 4.5-6) 2.39 7.71 -126.32 4 2 2 32 266.454 4 ↓

Analogs

42443495
42443495
42443497
42443497
42443491
42443491

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Popular Name: (2S,3R)-3-phenyl-2-(1,4-thiazepan-4-yl)butan-1-amine (2S,3R)-3-phenyl-2-(1,4-thiazepa…

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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) 2.39 6.5 -44.52 3 2 1 31 265.446 4 ↓
Lo Low (pH 4.5-6) 2.39 7.51 -129.35 4 2 2 32 266.454 4 ↓

Analogs

42443497
42443497
42443491
42443491
42443493
42443493

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Popular Name: (2R,3S)-3-phenyl-2-(1,4-thiazepan-4-yl)butan-1-amine (2R,3S)-3-phenyl-2-(1,4-thiazepa…

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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) 2.39 6.87 -42.27 3 2 1 31 265.446 4 ↓
Lo Low (pH 4.5-6) 2.39 7.9 -122.26 4 2 2 32 266.454 4 ↓

Analogs

42443491
42443491
42443493
42443493
42443495
42443495

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-phenyl-2-(1,4-thiazepan-4-yl)butan-1-amine (2R,3R)-3-phenyl-2-(1,4-thiazepa…

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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) 2.39 5.38 -47.36 3 2 1 31 265.446 4 ↓
Lo Low (pH 4.5-6) 2.39 7.14 -129.08 4 2 2 32 266.454 4 ↓

Analogs

42443754
42443754

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Popular Name: (2S)-3-phenyl-2-(1,4-thiazepan-4-yl)propan-1-amine (2S)-3-phenyl-2-(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) 1.60 5.86 -47.97 3 2 1 31 251.419 4 ↓
Lo Low (pH 4.5-6) 1.60 6.85 -130.6 4 2 2 32 252.427 4 ↓

Analogs

42443752
42443752

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Popular Name: (2R)-3-phenyl-2-(1,4-thiazepan-4-yl)propan-1-amine (2R)-3-phenyl-2-(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) 1.60 5.57 -51.08 3 2 1 31 251.419 4 ↓
Lo Low (pH 4.5-6) 1.60 7.29 -128.87 4 2 2 32 252.427 4 ↓

Analogs

42443894
42443894

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Popular Name: 4-[(1S)-1-hydroxy-2-(1,4-thiazepan-4-yl)ethyl]benzonitrile 4-[(1S)-1-hydroxy-2-(1,4-thiazep…

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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) 1.57 6.81 -48.7 2 3 1 48 263.386 3 ↓
Hi High (pH 8-9.5) 1.57 4.86 -7.88 1 3 0 47 262.378 3 ↓

Analogs

42443892
42443892

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Popular Name: 4-[(1R)-1-hydroxy-2-(1,4-thiazepan-4-yl)ethyl]benzonitrile 4-[(1R)-1-hydroxy-2-(1,4-thiazep…

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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) 1.57 6.94 -48.27 2 3 1 48 263.386 3 ↓
Hi High (pH 8-9.5) 1.57 5.33 -7.54 1 3 0 47 262.378 3 ↓

Analogs

42444416
42444416

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Popular Name: (1S)-1-phenyl-2-(1,4-thiazepan-4-yl)ethanol (1S)-1-phenyl-2-(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) 1.81 6.42 -38.37 2 2 1 25 238.376 3 ↓
Hi High (pH 8-9.5) 1.81 4.47 -4.14 1 2 0 23 237.368 3 ↓

Analogs

42444414
42444414

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Popular Name: (1R)-1-phenyl-2-(1,4-thiazepan-4-yl)ethanol (1R)-1-phenyl-2-(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) 1.81 6.54 -37.98 2 2 1 25 238.376 3 ↓
Hi High (pH 8-9.5) 1.81 4.94 -3.9 1 2 0 23 237.368 3 ↓

Analogs

42444912
42444912

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Popular Name: (1S)-1-phenyl-2-(1,4-thiazepan-4-yl)ethanamine (1S)-1-phenyl-2-(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) 0.11 5.56 -44.84 3 2 1 31 237.392 3 ↓
Hi High (pH 8-9.5) 0.11 5.13 -2.6 2 2 0 29 236.384 3 ↓
Mid Mid (pH 6-8) 0.11 6.75 -38.18 3 2 1 30 237.392 3 ↓

Analogs

42444910
42444910

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Popular Name: (1R)-1-phenyl-2-(1,4-thiazepan-4-yl)ethanamine (1R)-1-phenyl-2-(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) 0.11 5.91 -44.75 3 2 1 31 237.392 3 ↓
Hi High (pH 8-9.5) 0.11 5.21 -2.36 2 2 0 29 236.384 3 ↓
Mid Mid (pH 6-8) 0.11 6.76 -34.52 3 2 1 30 237.392 3 ↓

Parameters Provided:

ring.id = 30651
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 = 30651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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