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Analogs

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Popular Name: N-methyl-1-[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine N-methyl-1-[3-(1,4-thiazepan-4-y…

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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) 1.14 6.93 -107.55 3 3 2 34 242.388 4 ↓
Mid Mid (pH 6-8) 1.14 4.79 -39.06 2 3 1 33 241.38 4 ↓

Analogs

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Popular Name: N-[[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]ethanamine N-[[3-(1,4-thiazepan-4-ylmethyl)…

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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) 1.52 7.78 -107.16 3 3 2 34 256.415 5 ↓
Mid Mid (pH 6-8) 1.52 5.61 -37.55 2 3 1 33 255.407 5 ↓

Analogs

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Popular Name: N-[[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[3-(1,4-thiazepan-4-ylmethyl)…

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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) 2.02 8.54 -109.01 3 3 2 34 270.442 6 ↓
Mid Mid (pH 6-8) 2.02 6.37 -38.16 2 3 1 33 269.434 6 ↓

Analogs

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Popular Name: N-[[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[3-(1,4-thiazepan-4-ylmethyl)…

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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) 1.82 8.31 -106.3 3 3 2 34 270.442 5 ↓
Mid Mid (pH 6-8) 1.82 6.15 -35.61 2 3 1 33 269.434 5 ↓

Analogs

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Popular Name: [3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine [3-(1,4-thiazepan-4-ylmethyl)-2-…

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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) 0.77 5.05 -114.21 4 3 2 45 228.361 3 ↓
Mid Mid (pH 6-8) 0.77 2.92 -44.43 3 3 1 44 227.353 3 ↓

Analogs

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Popular Name: [5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine [5-methyl-4-(1,4-thiazepan-4-ylm…

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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) 0.99 5.74 -96.59 4 3 2 45 242.388 3 ↓
Mid Mid (pH 6-8) 0.99 3.78 -45.19 3 3 1 44 241.38 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine N-methyl-1-[5-methyl-4-(1,4-thia…

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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) 1.36 7.61 -91.79 3 3 2 34 256.415 4 ↓
Mid Mid (pH 6-8) 1.36 5.65 -39.77 2 3 1 33 255.407 4 ↓

Analogs

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Popular Name: N-[[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-methyl-4-(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) 1.74 8.41 -91.84 3 3 2 34 270.442 5 ↓
Mid Mid (pH 6-8) 1.74 6.46 -38.95 2 3 1 33 269.434 5 ↓

Analogs

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Popular Name: N-[[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[5-methyl-4-(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) 2.24 9.17 -93.27 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.24 7.21 -39.77 2 3 1 33 283.461 6 ↓

Analogs

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Popular Name: N-[[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[5-methyl-4-(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) 2.04 8.98 -91.07 3 3 2 34 284.469 5 ↓
Mid Mid (pH 6-8) 2.04 7.03 -37.13 2 3 1 33 283.461 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine 2-methyl-N-[[5-methyl-4-(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) 2.55 9.42 -89.71 3 3 2 34 298.496 5 ↓
Mid Mid (pH 6-8) 2.55 7.46 -35.57 2 3 1 33 297.488 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-methyl-4-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine 2-methyl-N-[[5-methyl-4-(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) 2.49 9.92 -93.63 3 3 2 34 298.496 6 ↓
Mid Mid (pH 6-8) 2.49 7.96 -39.63 2 3 1 33 297.488 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine 2-methyl-N-[[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) 2.27 8.91 -107.32 3 3 2 34 284.469 6 ↓
Mid Mid (pH 6-8) 2.27 7.3 -41.64 2 3 1 33 283.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine 2-methyl-N-[[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) 2.33 8.71 -103.44 3 3 2 34 284.469 5 ↓
Mid Mid (pH 6-8) 2.33 6.41 -33.73 2 3 1 33 283.461 5 ↓

Analogs

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Popular Name: 3-(1,4-thiazepan-4-ylmethyl)furan-2-carboxylic 3-(1,4-thiazepan-4-ylmethyl)fura…

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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) 1.16 7.55 -42.57 1 4 0 58 241.312 3 ↓
Mid Mid (pH 6-8) 1.16 5.58 -49.79 0 4 -1 57 240.304 3 ↓

Parameters Provided:

ring.id = 223803
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 = 223803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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