UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,5-dimethyl-1-[(2R)-2-(1-piperidyl)propyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(2R)-2-(1-piperi…

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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) 2.35 9.09 -49.12 1 3 1 26 249.378 4 ↓
Hi High (pH 8-9.5) 2.35 6.73 -9.85 0 3 0 25 248.37 4 ↓

Analogs

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Popular Name: 2,5-dimethyl-1-[(2S)-2-(1-piperidyl)propyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(2S)-2-(1-piperi…

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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) 2.35 9.09 -49.79 1 3 1 26 249.378 4 ↓
Hi High (pH 8-9.5) 2.35 6.9 -8.73 0 3 0 25 248.37 4 ↓

Analogs

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Popular Name: 1-[2-(2,3,4-trimethylpyrrol-1-yl)ethyl]piperidine 1-[2-(2,3,4-trimethylpyrrol-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) 2.83 9.98 -38.54 1 2 1 9 221.368 3 ↓
Hi High (pH 8-9.5) 2.83 7.76 -3.04 0 2 0 8 220.36 3 ↓

Analogs

44725391
44725391
44725392
44725392
43411725
43411725

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Popular Name: 2,5-dimethyl-1-[2-(1-piperidyl)ethyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[2-(1-piperidyl)e…

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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 8.92 -51.45 1 3 1 26 235.351 4 ↓
Hi High (pH 8-9.5) 2.02 6.7 -9.12 0 3 0 25 234.343 4 ↓

Analogs

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Popular Name: 2-chloro-1-[2,5-dimethyl-1-[2-(1-piperidyl)ethyl]pyrrol-3-yl]ethanone 2-chloro-1-[2,5-dimethyl-1-[2-(1…

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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) 2.36 10.39 -46.38 1 3 1 26 283.823 5 ↓
Hi High (pH 8-9.5) 2.36 8.17 -7.15 0 3 0 25 282.815 5 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[2-(1-piperidyl)ethyl]pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[2,5-dimethyl-1-…

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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) 2.72 10.79 -44.05 1 3 1 26 297.85 5 ↓
Hi High (pH 8-9.5) 2.72 8.57 -5.05 0 3 0 25 296.842 5 ↓

Analogs

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Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[2-(1-piperidyl)ethyl]pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[2,5-dimethyl-1-…

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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) 2.72 11.05 -46.69 1 3 1 26 297.85 5 ↓
Hi High (pH 8-9.5) 2.72 8.83 -6.87 0 3 0 25 296.842 5 ↓

Analogs

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Popular Name: 1-[2-(1-piperidyl)ethyl]pyrrole-2-carboxylic 1-[2-(1-piperidyl)ethyl]pyrrole-…

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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 8.51 -51.64 1 4 0 49 222.288 4 ↓
Hi High (pH 8-9.5) 1.67 6.28 -51.08 0 4 -1 48 221.28 4 ↓

Analogs

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Popular Name: 1-(2-pyrrol-1-ylethyl)piperidine 1-(2-pyrrol-1-ylethyl)piperidine

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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) 1.86 8.21 -38.5 1 2 1 9 179.287 3 ↓
Hi High (pH 8-9.5) 1.86 5.99 -2.76 0 2 0 8 178.279 3 ↓

Parameters Provided:

ring.id = 14115
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 = 14115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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