UCSF
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Analogs

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Popular Name: (1R,8R)-N-(3-pyrrolidin-1-ylpropyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3-pyrrolidin-1-ylprop…

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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) 1.34 5.83 -105.11 3 3 2 24 239.407 5 ↓
Hi High (pH 8-9.5) 1.34 3.37 -38.43 2 3 1 23 238.399 5 ↓
Mid Mid (pH 6-8) 1.34 7.4 -76.29 3 3 2 21 239.407 5 ↓

Analogs

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Popular Name: (1S,8R)-N-(3-pyrrolidin-1-ylpropyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3-pyrrolidin-1-ylprop…

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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) 1.34 5.41 -104.77 3 3 2 24 239.407 5 ↓
Hi High (pH 8-9.5) 1.34 2.95 -38.66 2 3 1 23 238.399 5 ↓
Mid Mid (pH 6-8) 1.34 6.77 -76.35 3 3 2 21 239.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.42 4.52 -77.59 4 4 2 41 255.406 5 ↓
Hi High (pH 8-9.5) 0.42 2.03 -34.15 3 4 1 40 254.398 5 ↓
Mid Mid (pH 6-8) 0.42 2.95 -105.78 4 4 2 45 255.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrrolidin-1-yl-propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.42 4.17 -77.58 4 4 2 41 255.406 5 ↓
Hi High (pH 8-9.5) 0.42 1.69 -34.14 3 4 1 40 254.398 5 ↓
Mid Mid (pH 6-8) 0.42 2.69 -105.27 4 4 2 45 255.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.42 3.89 -77.57 4 4 2 41 255.406 5 ↓
Hi High (pH 8-9.5) 0.42 1.37 -34.34 3 4 1 40 254.398 5 ↓
Mid Mid (pH 6-8) 0.42 2.53 -105.91 4 4 2 45 255.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrrolidin-1-yl-propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.42 3.54 -77.68 4 4 2 41 255.406 5 ↓
Hi High (pH 8-9.5) 0.42 1.03 -34.38 3 4 1 40 254.398 5 ↓
Mid Mid (pH 6-8) 0.42 2.27 -105.12 4 4 2 45 255.406 5 ↓

Parameters Provided:

ring.id = 588978
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 = 588978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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