UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1593302
1593302

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Popular Name: Ethyl 1-methyl-4-phenylazepane-4-carboxylate Ethyl 1-methyl-4-phenylazepane-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) 2.92 9.76 -37.89 1 3 1 31 262.373 4 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)azepane 4-(4-fluorophenyl)azepane

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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) 2.65 6.67 -43.8 2 1 1 17 194.273 1 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)azepane 4-(4-fluorophenyl)azepane

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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) 2.65 6.56 -43.37 2 1 1 17 194.273 1 ↓

Analogs

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Popular Name: (4R)-4-(2-methoxyphenyl)azepane (4R)-4-(2-methoxyphenyl)azepane

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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 6 -41.02 2 2 1 26 206.309 2 ↓

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Popular Name: (4S)-4-(2-methoxyphenyl)azepane (4S)-4-(2-methoxyphenyl)azepane

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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 5.89 -39.54 2 2 1 26 206.309 2 ↓

Analogs

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Popular Name: (4R)-4-(4-tert-butylphenyl)azepane (4R)-4-(4-tert-butylphenyl)azepane

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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) 4.19 8.93 -39.92 2 1 1 17 232.391 2 ↓

Analogs

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Popular Name: (4S)-4-(4-tert-butylphenyl)azepane (4S)-4-(4-tert-butylphenyl)azepane

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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) 4.19 8.81 -39.3 2 1 1 17 232.391 2 ↓

Analogs

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Popular Name: 4-phenylazepane-4-carboxylicacid 4-phenylazepane-4-carboxylicacid

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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) 1.33 5.69 -46.4 2 3 0 57 219.284 2 ↓

Analogs

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Popular Name: 2-[(4R)-4-phenylazepan-1-yl]acetonitrile 2-[(4R)-4-phenylazepan-1-yl]acet…

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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) 2.87 7.27 -7.58 0 2 0 27 214.312 2 ↓
Lo Low (pH 4.5-6) 2.87 9.19 -49.75 1 2 1 28 215.32 2 ↓

Analogs

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Popular Name: 2-[(4S)-4-phenylazepan-1-yl]acetonitrile 2-[(4S)-4-phenylazepan-1-yl]acet…

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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) 2.87 6.95 -7.77 0 2 0 27 214.312 2 ↓
Lo Low (pH 4.5-6) 2.87 9.04 -49.69 1 2 1 28 215.32 2 ↓

Analogs

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Popular Name: N-(2-acetamidoethyl)-2-[(4S)-4-phenylazepan-1-yl]acetamide N-(2-acetamidoethyl)-2-[(4S)-4-p…

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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) 1.84 6.27 -48.14 3 5 1 63 318.441 6 ↓
Hi High (pH 8-9.5) 1.84 4.24 -13.06 2 5 0 61 317.433 6 ↓

Analogs

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Popular Name: N-(2-acetamidoethyl)-2-[(4R)-4-phenylazepan-1-yl]acetamide N-(2-acetamidoethyl)-2-[(4R)-4-p…

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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) 1.84 6.22 -47.8 3 5 1 63 318.441 6 ↓
Hi High (pH 8-9.5) 1.84 4.33 -12.29 2 5 0 61 317.433 6 ↓

Analogs

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Popular Name: (2S)-2-isopropylsulfonyl-1-[(4S)-4-phenylazepan-1-yl]propan-1-one (2S)-2-isopropylsulfonyl-1-[(4S)…

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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) 2.91 8.21 -23.9 0 4 0 54 337.485 4 ↓

Analogs

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Popular Name: (2R)-2-isopropylsulfonyl-1-[(4S)-4-phenylazepan-1-yl]propan-1-one (2R)-2-isopropylsulfonyl-1-[(4S)…

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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) 2.91 8.01 -23.26 0 4 0 54 337.485 4 ↓

Analogs

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Popular Name: (2S)-2-isopropylsulfonyl-1-[(4R)-4-phenylazepan-1-yl]propan-1-one (2S)-2-isopropylsulfonyl-1-[(4R)…

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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) 2.91 8.12 -23.42 0 4 0 54 337.485 4 ↓

Analogs

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Popular Name: (2R)-2-isopropylsulfonyl-1-[(4R)-4-phenylazepan-1-yl]propan-1-one (2R)-2-isopropylsulfonyl-1-[(4R)…

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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) 2.91 8.11 -23.97 0 4 0 54 337.485 4 ↓

Analogs

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Popular Name: (4S)-N-[3-(2-methoxyethylamino)-3-oxo-propyl]-4-phenyl-azepane-1-carboxamide (4S)-N-[3-(2-methoxyethylamino)-…

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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) 2.65 6.17 -18.14 2 6 0 71 347.459 7 ↓

Analogs

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Popular Name: (4R)-N-[3-(2-methoxyethylamino)-3-oxo-propyl]-4-phenyl-azepane-1-carboxamide (4R)-N-[3-(2-methoxyethylamino)-…

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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) 2.65 6.14 -18.04 2 6 0 71 347.459 7 ↓

Analogs

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Popular Name: (4S)-N-[2-(2-methoxyethoxy)ethyl]-4-phenyl-azepane-1-carboxamide (4S)-N-[2-(2-methoxyethoxy)ethyl…

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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) 3.07 7.29 -11.39 1 5 0 51 320.433 7 ↓

Analogs

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Popular Name: (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-phenyl-azepane-1-carboxamide (4R)-N-[2-(2-methoxyethoxy)ethyl…

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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) 3.07 7.26 -11.7 1 5 0 51 320.433 7 ↓

Analogs

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Popular Name: (4S)-N-(2-methylsulfonylethyl)-4-phenyl-azepane-1-carboxamide (4S)-N-(2-methylsulfonylethyl)-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) 2.69 5.51 -22.61 1 5 0 66 324.446 4 ↓

Analogs

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Popular Name: (4R)-N-(2-methylsulfonylethyl)-4-phenyl-azepane-1-carboxamide (4R)-N-(2-methylsulfonylethyl)-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) 2.69 5.48 -22.32 1 5 0 66 324.446 4 ↓

Parameters Provided:

ring.id = 210
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 = 210 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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