UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1,5-diamine 4-(9-bromo-3,4-dihydro-2H-1,5-be…

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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) 1.37 5.4 -38.04 5 6 1 90 326.174 1 ↓
Mid Mid (pH 6-8) 1.37 4.98 -10.17 4 6 0 88 325.166 1 ↓

Analogs

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Popular Name: 4-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1,5-diamine 4-(9-chloro-3,4-dihydro-2H-1,5-b…

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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) 1.24 5.29 -38.28 5 6 1 90 281.723 1 ↓
Mid Mid (pH 6-8) 1.24 4.87 -10.25 4 6 0 88 280.715 1 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1,5-diamine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 0.44 4.74 -37.26 5 6 1 90 247.278 1 ↓
Mid Mid (pH 6-8) 0.44 4.32 -11.95 4 6 0 88 246.27 1 ↓

Analogs

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Popular Name: 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-imidazole-1,5-diamine 4-(6-bromo-3,4-dihydro-2H-1,5-be…

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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) 1.46 5.25 -32.84 5 6 1 90 340.201 1 ↓
Hi High (pH 8-9.5) 1.46 4.86 -10.71 4 6 0 88 339.193 1 ↓

Analogs

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Popular Name: 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-imidazole-1,5-diamine 4-(6-chloro-3,4-dihydro-2H-1,5-b…

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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 5.14 -33.05 5 6 1 90 295.75 1 ↓
Hi High (pH 8-9.5) 1.33 4.75 -10.84 4 6 0 88 294.742 1 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-imidazole-1,5-diamine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 0.52 4.59 -31.94 5 6 1 90 261.305 1 ↓
Hi High (pH 8-9.5) 0.52 4.2 -12.03 4 6 0 88 260.297 1 ↓

Analogs

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Popular Name: 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethyl-imidazole-1,5-diamine 4-(6-bromo-3,4-dihydro-2H-1,5-be…

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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) 2.03 5.86 -31.76 5 6 1 90 354.228 2 ↓
Hi High (pH 8-9.5) 2.03 5.47 -10.62 4 6 0 88 353.22 2 ↓

Analogs

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Popular Name: 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethyl-imidazole-1,5-diamine 4-(6-chloro-3,4-dihydro-2H-1,5-b…

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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) 1.90 5.75 -31.89 5 6 1 90 309.777 2 ↓
Hi High (pH 8-9.5) 1.90 5.36 -10.67 4 6 0 88 308.769 2 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethyl-imidazole-1,5-diamine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.10 5.2 -31.01 5 6 1 90 275.332 2 ↓
Hi High (pH 8-9.5) 1.10 4.81 -11.87 4 6 0 88 274.324 2 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propyl-imidazole-1,5-diamine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.60 5.98 -31.23 5 6 1 90 289.359 3 ↓
Hi High (pH 8-9.5) 1.60 5.59 -11.65 4 6 0 88 288.351 3 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-isopropyl-imidazole-1,5-diamine 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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 5.8 -29.9 5 6 1 90 289.359 2 ↓
Hi High (pH 8-9.5) 1.58 5.27 -11.55 4 6 0 88 288.351 2 ↓

Analogs

44651867
44651867
44652186
44652186

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Popular Name: [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]methanamine [5-(3,4-dihydro-2H-1,5-benzodiox…

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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 2.78 -53.95 4 5 1 75 246.29 2 ↓
Hi High (pH 8-9.5) 0.67 2.35 -8.99 3 5 0 73 245.282 2 ↓

Analogs

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Popular Name: 2-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-2-yl]ethanamine 2-[5-(3,4-dihydro-2H-1,5-benzodi…

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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) 0.47 3.51 -53.65 4 5 1 75 260.317 3 ↓
Mid Mid (pH 6-8) 0.47 3.9 -116.02 5 5 2 76 261.325 3 ↓
Lo Low (pH 4.5-6) 0.47 3.92 -116 5 5 2 76 261.325 3 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carbaldehyde 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.27 4.49 -21.4 1 5 0 64 244.25 2 ↓

Parameters Provided:

ring.id = 26855
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 = 26855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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