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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1-ethylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1-ethylpyrrol-2-yl)-(2,3,4,5-te…

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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) 2.04 7.58 -44.57 2 4 1 42 270.356 2 ↓
Hi High (pH 8-9.5) 2.04 6.33 -8.68 1 4 0 37 269.348 2 ↓

Analogs

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Popular Name: (4-chloro-1-ethyl-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-chloro-1-ethyl-pyrrol-2-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) 2.65 8.1 -44.64 2 4 1 42 304.801 2 ↓
Hi High (pH 8-9.5) 2.65 6.85 -7.3 1 4 0 37 303.793 2 ↓

Analogs

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Popular Name: (4-bromo-1-methyl-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-bromo-1-methyl-pyrrol-2-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) 2.40 7.32 -45 2 4 1 42 335.225 1 ↓
Hi High (pH 8-9.5) 2.40 6.07 -7.63 1 4 0 37 334.217 1 ↓

Analogs

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Popular Name: (4,5-dichloro-1H-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4,5-dichloro-1H-pyrrol-2-yl)-(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) 3.01 6.71 -47.5 3 4 1 53 311.192 1 ↓
Hi High (pH 8-9.5) 3.01 5.45 -6.29 2 4 0 48 310.184 1 ↓
Hi High (pH 8-9.5) 3.01 6.63 -51.16 2 4 0 51 310.184 1 ↓

Analogs

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Popular Name: (1-methylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1-methylpyrrol-2-yl)-(2,3,4,5-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) 1.67 6.7 -44.94 2 4 1 42 256.329 1 ↓
Hi High (pH 8-9.5) 1.67 5.45 -9.01 1 4 0 37 255.321 1 ↓

Analogs

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Popular Name: (4-nitro-1H-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-nitro-1H-pyrrol-2-yl)-(2,3,4,…

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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) 1.49 6.48 -54.95 2 7 0 97 286.291 2 ↓
Hi High (pH 8-9.5) 1.49 5.21 -35.04 1 7 -1 92 285.283 2 ↓
Mid Mid (pH 6-8) 1.49 6.57 -55.35 3 7 1 99 287.299 2 ↓

Analogs

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Popular Name: 1H-pyrrol-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone 1H-pyrrol-2-yl(2,3,4,5-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) 1.60 5.8 -47.73 3 4 1 53 242.302 1 ↓
Hi High (pH 8-9.5) 1.60 4.55 -10.01 2 4 0 48 241.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-1H-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-bromo-1H-pyrrol-2-yl)-(2,3,4,…

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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) 2.34 6.42 -48.63 3 4 1 53 321.198 1 ↓
Hi High (pH 8-9.5) 2.34 5.18 -8.9 2 4 0 48 320.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-1H-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-chloro-1H-pyrrol-2-yl)-(2,3,4…

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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) 2.21 6.32 -48.73 3 4 1 53 276.747 1 ↓
Hi High (pH 8-9.5) 2.21 5.07 -8.96 2 4 0 48 275.739 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-1-methyl-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-chloro-1-methyl-pyrrol-2-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) 2.27 7.22 -45.1 2 4 1 42 290.774 1 ↓
Hi High (pH 8-9.5) 2.27 5.97 -7.65 1 4 0 37 289.766 1 ↓

Analogs

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Popular Name: (5-nitro-1H-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (5-nitro-1H-pyrrol-2-yl)-(2,3,4,…

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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) 1.68 7.47 -49.27 3 7 1 99 287.299 2 ↓
Hi High (pH 8-9.5) 1.68 6.22 -7.03 2 7 0 94 286.291 2 ↓

Analogs

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Popular Name: (1,5-dimethylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1,5-dimethylpyrrol-2-yl)-(2,3,4…

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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) 1.89 7.19 -45.07 2 4 1 42 270.356 1 ↓
Hi High (pH 8-9.5) 1.89 5.95 -9.02 1 4 0 37 269.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-propylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1-propylpyrrol-2-yl)-(2,3,4,5-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) 2.55 8.34 -44.07 2 4 1 42 284.383 3 ↓
Hi High (pH 8-9.5) 2.55 7.09 -8.47 1 4 0 37 283.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-1-ethyl-pyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (4-bromo-1-ethyl-pyrrol-2-yl)-(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) 2.78 8.2 -44.55 2 4 1 42 349.252 2 ↓
Hi High (pH 8-9.5) 2.78 6.95 -7.3 1 4 0 37 348.244 2 ↓

Analogs

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Popular Name: (1-isopropylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (1-isopropylpyrrol-2-yl)-(2,3,4,…

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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) 2.41 8.11 -44.39 2 4 1 42 284.383 2 ↓
Hi High (pH 8-9.5) 2.41 6.86 -8.59 1 4 0 37 283.375 2 ↓

Parameters Provided:

ring.id = 280461
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 = 280461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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