UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3S)-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3S)-3-piperidyl]-1,3,4…

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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) 0.72 4.12 -29.55 2 3 1 20 224.372 1 ↓
Hi High (pH 8-9.5) 0.72 3.38 -39.43 2 3 1 23 224.372 1 ↓
Hi High (pH 8-9.5) 0.72 2.06 -1.55 1 3 0 19 223.364 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3R)-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3R)-3-piperidyl]-1,3,4…

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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) 0.72 4.12 -30.51 2 3 1 20 224.372 1 ↓
Hi High (pH 8-9.5) 0.72 3.43 -39.46 2 3 1 23 224.372 1 ↓
Hi High (pH 8-9.5) 0.72 2.1 -1.52 1 3 0 19 223.364 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3S,6R)-6-methyl-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3S,6R)-6-methyl-3-pipe…

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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) 1.40 4.6 -30.98 2 3 1 20 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 3.8 -38.22 2 3 1 23 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 2.54 -1.42 1 3 0 19 237.391 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3S,6S)-6-methyl-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3S,6S)-6-methyl-3-pipe…

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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) 1.40 4.87 -30.95 2 3 1 20 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 4.08 -37.37 2 3 1 23 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 2.81 -1.4 1 3 0 19 237.391 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3R,6R)-6-methyl-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3R,6R)-6-methyl-3-pipe…

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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) 1.40 4.88 -29.89 2 3 1 20 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 4.13 -37.34 2 3 1 23 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 2.86 -1.42 1 3 0 19 237.391 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[(3R,6S)-6-methyl-3-piperidyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3R,6S)-6-methyl-3-pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.40 4.61 -29.82 2 3 1 20 238.399 1 ↓
Hi High (pH 8-9.5) 1.40 2.56 -1.45 1 3 0 19 237.391 1 ↓
Hi High (pH 8-9.5) 1.40 3.81 -38.11 2 3 1 23 238.399 1 ↓

Parameters Provided:

ring.id = 313108
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 = 313108 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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