UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one 1-[(2R)-2-(azepane-1-carbonyl)py…

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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) 2.25 7.77 -16.68 0 4 0 41 266.385 3 ↓

Analogs

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Popular Name: 1-[(2S)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one 1-[(2S)-2-(azepane-1-carbonyl)py…

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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) 2.25 7.68 -15.16 0 4 0 41 266.385 3 ↓

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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) 2.50 7.33 -13.98 0 5 0 50 322.327 4 ↓

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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) 2.50 7.38 -14.66 0 5 0 50 322.327 4 ↓

Analogs

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Popular Name: [(2R)-2-methylazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2R)-2-methylazepan-1-yl]-[(2S)…

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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) 1.58 4.93 -36.26 2 3 1 37 211.329 1 ↓
Hi High (pH 8-9.5) 1.58 3.92 -8.96 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: [(2S)-2-methylazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [(2S)-2-methylazepan-1-yl]-[(2S)…

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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) 1.58 5.05 -34.82 2 3 1 37 211.329 1 ↓
Hi High (pH 8-9.5) 1.58 3.82 -7.9 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: [(2R)-2-methylazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [(2R)-2-methylazepan-1-yl]-[(2R)…

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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) 1.58 5.17 -36.27 2 3 1 37 211.329 1 ↓
Hi High (pH 8-9.5) 1.58 3.8 -6.49 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: [(2S)-2-methylazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [(2S)-2-methylazepan-1-yl]-[(2R)…

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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) 1.58 5.05 -35.3 2 3 1 37 211.329 1 ↓
Hi High (pH 8-9.5) 1.58 3.73 -5.27 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylazepan-1-yl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-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) 0.67 1.71 -41.35 3 4 1 57 227.328 1 ↓
Hi High (pH 8-9.5) 0.67 0.52 -11.74 2 4 0 53 226.32 1 ↓

Analogs

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Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(2S)-2-methylazepan-1-yl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-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) 0.67 1.63 -38.87 3 4 1 57 227.328 1 ↓
Hi High (pH 8-9.5) 0.67 0.41 -10.32 2 4 0 53 226.32 1 ↓

Analogs

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Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[(2R)-2-methylazepan-1-yl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-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) 0.67 1.74 -38.05 3 4 1 57 227.328 1 ↓
Hi High (pH 8-9.5) 0.67 0.35 -7 2 4 0 53 226.32 1 ↓

Analogs

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Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[(2S)-2-methylazepan-1-yl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-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) 0.67 1.66 -37.62 3 4 1 57 227.328 1 ↓
Hi High (pH 8-9.5) 0.67 0.27 -6.11 2 4 0 53 226.32 1 ↓

Analogs

41946700
41946700

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Popular Name: azepan-1-yl-[(2R)-1-propylsulfonylpyrrolidin-2-yl]methanone azepan-1-yl-[(2R)-1-propylsulfon…

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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) 1.75 6.32 -22.12 0 5 0 58 302.44 4 ↓

Analogs

41946697
41946697
36881253
36881253
36881254
36881254

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Popular Name: azepan-1-yl-[(2S)-1-propylsulfonylpyrrolidin-2-yl]methanone azepan-1-yl-[(2S)-1-propylsulfon…

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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) 1.75 5.28 -11.16 0 5 0 58 302.44 4 ↓

Analogs

41970516
41970516

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Popular Name: azepan-1-yl-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone azepan-1-yl-[(2R)-1-methylsulfon…

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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) 0.87 4.63 -22.29 0 5 0 58 274.386 2 ↓

Analogs

41970514
41970514
36980407
36980407
36980409
36980409

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Popular Name: azepan-1-yl-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone azepan-1-yl-[(2S)-1-methylsulfon…

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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) 0.87 3.59 -11.15 0 5 0 58 274.386 2 ↓

Parameters Provided:

ring.id = 156958
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 = 156958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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