UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43405015
43405015
43405055
43405055
43405262
43405262
43405374
43405374

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Popular Name: (2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanamine (2-piperazin-1-yl-6,7-dihydro-5H…

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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) 0.45 3.86 -108.38 5 4 2 60 234.347 2 ↓
Hi High (pH 8-9.5) 0.45 2.54 -46.94 4 4 1 56 233.339 2 ↓
Mid Mid (pH 6-8) 0.45 4.29 -188.28 6 4 3 62 235.355 2 ↓

Analogs

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Popular Name: 2-(4-methylsulfonylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-(4-methylsulfonylpiperazin-1-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) 0.99 5.05 -13.06 0 6 0 77 306.391 2 ↓

Analogs

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Popular Name: [2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[4-[(1R)-1-methylpropyl]piper…

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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 8.28 -188.08 5 4 3 49 291.463 4 ↓
Hi High (pH 8-9.5) 2.25 5.95 -47.38 3 4 1 47 289.447 4 ↓
Mid Mid (pH 6-8) 2.25 7.86 -103.9 4 4 2 48 290.455 4 ↓

Analogs

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Popular Name: [2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[4-[(1S)-1-methylpropyl]piper…

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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 8.26 -187.85 5 4 3 49 291.463 4 ↓
Hi High (pH 8-9.5) 2.25 6 -47.46 3 4 1 47 289.447 4 ↓
Mid Mid (pH 6-8) 2.25 7.84 -103.7 4 4 2 48 290.455 4 ↓

Analogs

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Popular Name: [2-(4-isobutylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-(4-isobutylpiperazin-1-yl)-6,…

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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) 2.17 8.61 -189.96 5 4 3 49 291.463 4 ↓
Hi High (pH 8-9.5) 2.17 6.69 -99.83 4 4 2 48 290.455 4 ↓
Hi High (pH 8-9.5) 2.17 6.26 -48.12 3 4 1 47 289.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 2.82 10.17 -32.51 1 4 1 44 285.415 3 ↓
Hi High (pH 8-9.5) 2.82 8.32 -5.91 0 4 0 43 284.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 2.82 10.19 -32.47 1 4 1 44 285.415 3 ↓
Hi High (pH 8-9.5) 2.82 8.35 -5.92 0 4 0 43 284.407 3 ↓

Analogs

42265924
42265924
43404763
43404763
71151037
71151037
42244577
42244577
42245083
42245083

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Popular Name: 2-(4-isopropylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-(4-isopropylpiperazin-1-yl)-6,…

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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) 2.29 9.61 -32.55 1 4 1 44 271.388 2 ↓
Mid Mid (pH 6-8) 2.29 7.46 -6.36 0 4 0 43 270.38 2 ↓

Parameters Provided:

ring.id = 28987
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 = 28987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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