UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-(2,3-dimethyl-1H-indole-5-c…

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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 4.33 -16.08 2 7 0 78 386.496 7 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-5-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 1.06 4.79 -49.16 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.06 3.47 -8.94 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1H-indol-5-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 1.06 5.28 -54.49 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.06 3.95 -10.9 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-5-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 1.06 5.27 -51.83 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.06 3.91 -11.3 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: (2,3-dimethyl-1H-indol-5-yl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (2,3-dimethyl-1H-indol-5-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) 1.66 5.99 -48.76 3 4 1 53 286.399 1 ↓
Mid Mid (pH 6-8) 1.66 4.68 -8.63 2 4 0 48 285.391 1 ↓

Analogs

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Popular Name: (2,3-dimethyl-1H-indol-5-yl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (2,3-dimethyl-1H-indol-5-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) 1.66 6.45 -51.15 3 4 1 53 286.399 1 ↓
Mid Mid (pH 6-8) 1.66 5.26 -10.56 2 4 0 48 285.391 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethyl-1H-indol-5-yl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (2,3-dimethyl-1H-indol-5-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) 1.66 6.42 -51.12 3 4 1 53 286.399 1 ↓
Mid Mid (pH 6-8) 1.66 5.24 -10.29 2 4 0 48 285.391 1 ↓

Analogs

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Popular Name: [1-(2-methoxyethyl)-2,3-dimethyl-indol-5-yl]-(4-methylpiperazin-1-yl)methanone [1-(2-methoxyethyl)-2,3-dimethyl…

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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) 1.64 8.98 -46.56 1 5 1 39 330.452 4 ↓
Mid Mid (pH 6-8) 1.64 6.63 -9.65 0 5 0 38 329.444 4 ↓

Parameters Provided:

ring.id = 258468
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 = 258468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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