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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]triazole-4-carboxylic 1-[2-[(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) 0.25 5.25 -70.8 1 7 0 79 279.344 4 ↓
Hi High (pH 8-9.5) 0.25 3.69 -48.86 0 7 -1 77 278.336 4 ↓
Lo Low (pH 4.5-6) 0.25 7.19 -133.85 2 7 1 80 280.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]triazol-4-yl]-N-meth 1-[1-[2-[(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) 0.23 4.7 -83.45 3 6 2 55 280.42 5 ↓
Hi High (pH 8-9.5) 0.23 3.14 -42.64 2 6 1 54 279.412 5 ↓
Lo Low (pH 4.5-6) 0.23 6.62 -178.11 4 6 3 56 281.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]triazol-4-yl]methyl N-[[1-[2-[(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) 0.61 5.56 -82.83 3 6 2 55 294.447 6 ↓
Hi High (pH 8-9.5) 0.61 4 -41.9 2 6 1 54 293.439 6 ↓
Lo Low (pH 4.5-6) 0.61 7.48 -178.31 4 6 3 56 295.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]triazol-4-yl]methanami [1-[2-[(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) -0.14 2.83 -88.27 4 6 2 66 266.393 4 ↓
Hi High (pH 8-9.5) -0.14 1.27 -47.85 3 6 1 65 265.385 4 ↓
Lo Low (pH 4.5-6) -0.14 4.75 -182.4 5 6 3 67 267.401 4 ↓

Parameters Provided:

ring.id = 313243
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 = 313243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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