UCSF
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Analogs

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Popular Name: (2R,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-carboxylic (2R,5S)-5-(1,3,4,5-tetrahydro-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) 1.86 9.75 -59.88 1 4 0 54 275.348 3 ↓
Hi High (pH 8-9.5) 1.86 7.68 -53.3 0 4 -1 53 274.34 3 ↓

Analogs

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Popular Name: (2R,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-carboxylic (2R,5R)-5-(1,3,4,5-tetrahydro-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) 1.86 9.81 -61.05 1 4 0 54 275.348 3 ↓
Hi High (pH 8-9.5) 1.86 7.64 -55.28 0 4 -1 53 274.34 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-(1,3,4,5-t…

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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) 2.40 8.43 -91.22 3 3 2 30 276.424 4 ↓
Hi High (pH 8-9.5) 2.40 6.29 -35 2 3 1 29 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-(1,3,4,5-t…

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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) 2.40 8.51 -91.85 3 3 2 30 276.424 4 ↓
Hi High (pH 8-9.5) 2.40 6.39 -34.41 2 3 1 29 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-(1,3,4,5-t…

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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) 2.40 8.48 -91.5 3 3 2 30 276.424 4 ↓
Hi High (pH 8-9.5) 2.40 6.34 -34.42 2 3 1 29 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-(1,3,4,5-t…

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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) 2.40 8.44 -91.85 3 3 2 30 276.424 4 ↓
Hi High (pH 8-9.5) 2.40 6.24 -35.08 2 3 1 29 275.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(1,3,4,5-tetrahydr…

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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) 2.42 9.29 -91.06 3 3 2 30 290.451 5 ↓
Hi High (pH 8-9.5) 2.42 7.15 -34.26 2 3 1 29 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(1,3,4,5-tetrahydr…

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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) 2.42 9.36 -91.45 3 3 2 30 290.451 5 ↓
Hi High (pH 8-9.5) 2.42 7.22 -33.89 2 3 1 29 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(1,3,4,5-tetrahydr…

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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) 2.42 9.33 -91.82 3 3 2 30 290.451 5 ↓
Hi High (pH 8-9.5) 2.42 7.14 -34.71 2 3 1 29 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(1,3,4,5-tetrahydr…

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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) 2.42 9.29 -91.59 3 3 2 30 290.451 5 ↓
Hi High (pH 8-9.5) 2.42 7.09 -34.38 2 3 1 29 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(1,3,4,5-tetrahydro-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) 1.42 6.58 -96.04 4 3 2 41 262.397 3 ↓
Hi High (pH 8-9.5) 1.42 4.48 -38.75 3 3 1 40 261.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(1,3,4,5-tetrahydro-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) 1.42 6.65 -96.93 4 3 2 41 262.397 3 ↓
Hi High (pH 8-9.5) 1.42 4.47 -39.97 3 3 1 40 261.389 3 ↓

Parameters Provided:

ring.id = 314751
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 = 314751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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