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Analogs

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Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine N-[[(2S)-tetrahydrofuran-2-yl]me…

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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 7.16 -10.41 1 6 0 65 287.367 3 ↓
Lo Low (pH 4.5-6) 2.24 7.53 -31.99 2 6 1 66 288.375 3 ↓

Analogs

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Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine N-[[(2R)-tetrahydrofuran-2-yl]me…

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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 7.17 -10.36 1 6 0 65 287.367 3 ↓
Lo Low (pH 4.5-6) 2.24 7.54 -32.04 2 6 1 66 288.375 3 ↓

Analogs

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Popular Name: (3R)-N-cycloheptyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (3R)-N-cycloheptyl-1-(7,8,9,10-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) 4.40 10.89 -17.09 1 7 0 76 410.566 3 ↓

Analogs

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Popular Name: (3S)-N-cycloheptyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (3S)-N-cycloheptyl-1-(7,8,9,10-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) 4.40 10.91 -17.21 1 7 0 76 410.566 3 ↓

Analogs

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Popular Name: 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine 4-(4-benzylpiperazin-1-yl)-7,8,9…

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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) 3.40 11.48 -9.53 0 6 0 50 362.481 3 ↓

Analogs

15935627
15935627

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Popular Name: [4-(4-nitrophenyl)piperazin-1-yl]-[(3R)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-3-piperi [4-(4-nitrophenyl)piperazin-1-yl…

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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) 3.79 12.39 -20.83 0 11 0 116 504.595 4 ↓

Analogs

15935626
15935626

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Popular Name: [4-(4-nitrophenyl)piperazin-1-yl]-[(3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-3-piperi [4-(4-nitrophenyl)piperazin-1-yl…

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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) 3.79 11.94 -18.04 0 11 0 116 504.595 4 ↓

Analogs

15936301
15936301

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Popular Name: (3R)-N-(2-chloro-3-pyridyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxam (3R)-N-(2-chloro-3-pyridyl)-1-(7…

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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) 3.42 10.96 -14.19 1 8 0 89 425.924 3 ↓

Analogs

15936300
15936300

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Popular Name: (3S)-N-(2-chloro-3-pyridyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxam (3S)-N-(2-chloro-3-pyridyl)-1-(7…

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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) 3.42 10.94 -13.73 1 8 0 89 425.924 3 ↓

Analogs

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Popular Name: (3R)-N-[3-[(3S)-3-methyl-4-(m-tolyl)piperazin-1-yl]propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]az (3R)-N-[3-[(3S)-3-methyl-4-(m-to…

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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) 4.64 16.61 -53.99 2 9 1 84 545.756 7 ↓

Analogs

9153354
9153354

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Popular Name: (3R)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4 (3R)-N-[3-[4-(2-methoxyphenyl)pi…

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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) 3.89 15.07 -51.71 2 10 1 93 547.728 8 ↓
Mid Mid (pH 6-8) 3.89 12.85 -16.95 1 10 0 92 546.72 8 ↓

Analogs

9153354
9153354

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Popular Name: (3S)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4 (3S)-N-[3-[4-(2-methoxyphenyl)pi…

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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) 3.89 15.07 -52.03 2 10 1 93 547.728 8 ↓
Mid Mid (pH 6-8) 3.89 12.85 -16.93 1 10 0 92 546.72 8 ↓

Parameters Provided:

ring.id = 85019
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 = 85019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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