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Analogs

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Popular Name: 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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 5.69 -37.77 3 5 1 52 250.37 1 ↓
Hi High (pH 8-9.5) 0.80 4.11 -4.68 2 5 0 50 249.362 1 ↓
Mid Mid (pH 6-8) 0.80 5.81 -78.58 4 5 2 53 251.378 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazole-4-carbald 5-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 1.10 7.61 -46.11 1 5 1 43 263.365 2 ↓
Hi High (pH 8-9.5) 1.10 6.02 -6.54 0 5 0 41 262.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazole-4-carboxy 5-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 0.89 8.75 -67.77 1 6 0 66 278.356 2 ↓
Hi High (pH 8-9.5) 0.89 7.16 -51.4 0 6 -1 64 277.348 2 ↓
Mid Mid (pH 6-8) 0.89 8.88 -75.92 2 6 1 67 279.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-yl]meth [5-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 0.65 5.12 -41.33 2 5 1 46 265.381 2 ↓
Hi High (pH 8-9.5) 0.65 3.55 -6.76 1 5 0 45 264.373 2 ↓
Mid Mid (pH 6-8) 0.65 5.26 -81.24 3 5 2 47 266.389 2 ↓

Analogs

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Popular Name: (9aR)-2-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]di (9aR)-2-[4-(chloromethyl)-2,5-di…

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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) 1.89 9.06 -39.96 1 4 1 26 283.827 2 ↓
Hi High (pH 8-9.5) 1.89 7.48 -4.59 0 4 0 24 282.819 2 ↓
Lo Low (pH 4.5-6) 1.89 9.19 -83.18 2 4 2 27 284.835 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-yl]meth [5-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 0.50 5.84 -96.85 4 5 2 53 265.405 2 ↓
Hi High (pH 8-9.5) 0.50 4.25 -45.45 3 5 1 52 264.397 2 ↓
Hi High (pH 8-9.5) 0.50 3.85 -4.5 2 5 0 50 263.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-yl]-N 1-[5-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 0.87 7.71 -91.84 3 5 2 42 279.432 3 ↓
Hi High (pH 8-9.5) 0.87 6.13 -40.02 2 5 1 41 278.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-pyrazol-4-yl]m N-[[5-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 1.25 8.63 -101.38 3 5 2 42 293.459 4 ↓
Hi High (pH 8-9.5) 1.25 7.05 -35.5 2 5 1 41 292.451 4 ↓

Parameters Provided:

ring.id = 313046
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 = 313046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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