UCSF
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Analogs

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Popular Name: [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-pyrrolidin-3-yl] [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) -0.08 1.35 -30 3 4 1 37 253.414 2 ↓
Hi High (pH 8-9.5) -0.08 0.28 -43.51 3 4 1 37 253.414 2 ↓
Mid Mid (pH 6-8) -0.08 2.1 -96.3 4 4 2 39 254.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-pyrrolidin-3-yl] [(3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) -0.08 2.08 -28.56 3 4 1 37 253.414 2 ↓
Hi High (pH 8-9.5) -0.08 0.31 -45.71 3 4 1 37 253.414 2 ↓
Mid Mid (pH 6-8) -0.08 4.8 -180.56 5 4 3 40 255.43 2 ↓

Analogs

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Popular Name: [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-isopropyl-pyrrolidin-3- [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) 0.59 2.63 -29.94 3 4 1 37 281.468 3 ↓
Hi High (pH 8-9.5) 0.59 1.57 -43.82 3 4 1 37 281.468 3 ↓
Mid Mid (pH 6-8) 0.59 5.9 -181.35 5 4 3 40 283.484 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-isopropyl-pyrrolidin-3- [(3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) 0.59 2.79 -29.28 3 4 1 37 281.468 3 ↓
Hi High (pH 8-9.5) 0.59 1.92 -40.13 3 4 1 37 281.468 3 ↓
Mid Mid (pH 6-8) 0.59 3.55 -96.05 4 4 2 39 282.476 3 ↓

Analogs

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Popular Name: (9aR)-2-[(3R)-pyrrolidin-3-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(3R)-pyrrolidin-3-yl]-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) 0.80 3.45 -30.93 2 3 1 20 210.345 1 ↓
Hi High (pH 8-9.5) 0.80 2.99 -37.55 2 3 1 23 210.345 1 ↓
Hi High (pH 8-9.5) 0.80 1.56 -1.42 1 3 0 19 209.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aS)-2-[(3R)-pyrrolidin-3-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-[(3R)-pyrrolidin-3-yl]-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) 0.80 2.31 -30.19 2 3 1 20 210.345 1 ↓
Hi High (pH 8-9.5) 0.80 0.37 -1.48 1 3 0 19 209.337 1 ↓
Hi High (pH 8-9.5) 0.80 1.63 -38.04 2 3 1 23 210.345 1 ↓

Parameters Provided:

ring.id = 312823
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 = 312823 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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