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Analogs

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Popular Name: (4R)-N-(thiazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-(thiazol-5-ylmethyl)-4,5,…

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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) 1.11 5.28 -43.25 2 3 1 43 235.332 3 ↓
Hi High (pH 8-9.5) 1.11 3.89 -7.03 1 3 0 38 234.324 3 ↓

Analogs

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Popular Name: (4S)-N-(thiazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-(thiazol-5-ylmethyl)-4,5,…

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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) 1.11 5.28 -43.25 2 3 1 43 235.332 3 ↓
Hi High (pH 8-9.5) 1.11 3.89 -5.91 1 3 0 38 234.324 3 ↓

Analogs

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Popular Name: (4S)-2,6,6-trimethyl-N-(thiazol-5-ylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(thiazol-…

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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) 2.22 6.99 -43.7 2 3 1 43 277.413 3 ↓
Hi High (pH 8-9.5) 2.22 5.61 -5.72 1 3 0 38 276.405 3 ↓

Analogs

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Popular Name: (4R)-2,6,6-trimethyl-N-(thiazol-5-ylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(thiazol-…

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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) 2.22 6.99 -43.63 2 3 1 43 277.413 3 ↓
Hi High (pH 8-9.5) 2.22 5.6 -6.83 1 3 0 38 276.405 3 ↓

Analogs

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Popular Name: N,N-diethyl-5-[[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(4R)-4,5,6,7-te…

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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) 2.09 8.89 -41.01 2 4 1 46 306.455 6 ↓
Hi High (pH 8-9.5) 2.09 7.51 -7.07 1 4 0 41 305.447 6 ↓

Analogs

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Popular Name: N,N-diethyl-5-[[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]thiazol-2-amine N,N-diethyl-5-[[[(4S)-4,5,6,7-te…

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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) 2.09 8.89 -40.99 2 4 1 46 306.455 6 ↓
Hi High (pH 8-9.5) 2.09 7.51 -7.9 1 4 0 41 305.447 6 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(4-methylthiazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(4-methylthiazol-…

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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) 1.89 6.25 -40.32 2 3 1 43 263.386 3 ↓
Hi High (pH 8-9.5) 1.89 5.23 -6.88 1 3 0 38 262.378 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-methylthiazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(4-methylthiazol-…

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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) 1.89 5.66 -39.95 2 3 1 43 263.386 3 ↓
Hi High (pH 8-9.5) 1.89 5.02 -5.79 1 3 0 38 262.378 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(4-methylthiazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(4-methylthiazol-…

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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) 1.89 5.64 -40.22 2 3 1 43 263.386 3 ↓
Hi High (pH 8-9.5) 1.89 4.96 -7.35 1 3 0 38 262.378 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(4-methylthiazol-5-yl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(4-methylthiazol-…

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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) 1.89 6.28 -40.24 2 3 1 43 263.386 3 ↓
Hi High (pH 8-9.5) 1.89 5.24 -6.21 1 3 0 38 262.378 3 ↓

Analogs

37797497
37797497
37797498
37797498

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Popular Name: (4S)-2,6,6-trimethyl-N-[(1S)-1-(4-methylthiazol-5-yl)ethyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1S)-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) 3.00 8.01 -40.46 2 3 1 43 305.467 3 ↓
Hi High (pH 8-9.5) 3.00 6.97 -6.75 1 3 0 38 304.459 3 ↓

Analogs

37797497
37797497
37797498
37797498

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1S)-1-(4-methylthiazol-5-yl)ethyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1S)-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) 3.00 7.36 -40.29 2 3 1 43 305.467 3 ↓
Hi High (pH 8-9.5) 3.00 6.69 -7.13 1 3 0 38 304.459 3 ↓

Analogs

37797497
37797497
37797498
37797498

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(1R)-1-(4-methylthiazol-5-yl)ethyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1R)-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) 3.00 7.39 -40.01 2 3 1 43 305.467 3 ↓
Hi High (pH 8-9.5) 3.00 6.76 -5.54 1 3 0 38 304.459 3 ↓

Analogs

37797497
37797497
37797498
37797498

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1R)-1-(4-methylthiazol-5-yl)ethyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1R)-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) 3.00 7.98 -40.33 2 3 1 43 305.467 3 ↓
Hi High (pH 8-9.5) 3.00 6.98 -6.1 1 3 0 38 304.459 3 ↓

Parameters Provided:

ring.id = 153627
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 = 153627 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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