UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

967744
967744

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Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-f 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 1.04 11.2 -98.26 2 6 0 82 423.847 3 ↓
Hi High (pH 8-9.5) 1.04 9.9 -61.52 1 6 -1 77 422.839 3 ↓
Mid Mid (pH 6-8) 1.04 9.19 -55.28 3 6 1 79 424.855 3 ↓

Analogs

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Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-o…

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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 10.31 -99.83 2 7 0 91 419.428 4 ↓
Hi High (pH 8-9.5) 0.42 9.03 -67 1 7 -1 87 418.42 4 ↓
Mid Mid (pH 6-8) 0.42 8.3 -53.87 3 7 1 88 420.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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 10 -104.31 2 7 0 91 419.428 4 ↓
Hi High (pH 8-9.5) 0.42 8.71 -66.81 1 7 -1 87 418.42 4 ↓
Mid Mid (pH 6-8) 0.42 7.99 -58.1 3 7 1 88 420.436 4 ↓

Analogs

26961387
26961387

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Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.79 11.75 -100.26 2 6 0 82 385.439 3 ↓
Hi High (pH 8-9.5) 0.79 10.46 -67.33 1 6 -1 77 384.431 3 ↓
Mid Mid (pH 6-8) 0.79 9.74 -54.17 3 6 1 79 386.447 3 ↓

Analogs

26961387
26961387

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.79 11.44 -106.37 2 6 0 82 385.439 3 ↓
Hi High (pH 8-9.5) 0.79 10.16 -66.87 1 6 -1 77 384.431 3 ↓
Mid Mid (pH 6-8) 0.79 9.44 -59.95 3 6 1 79 386.447 3 ↓

Analogs

38941060
38941060
26941435
26941435
26941428
26941428

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Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.81 11.59 -111.88 2 6 0 82 403.429 3 ↓
Hi High (pH 8-9.5) 0.81 10.3 -71.23 1 6 -1 77 402.421 3 ↓
Mid Mid (pH 6-8) 0.81 9.58 -64.59 3 6 1 79 404.437 3 ↓

Analogs

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Popular Name: 1-[(4aR,7aR)-1-(3-fluorophenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-met 1-[(4aR,7aR)-1-(3-fluorophenyl)s…

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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) 3.02 7.06 -18.87 0 5 0 58 368.474 4 ↓

Analogs

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Popular Name: 1-[(4aR,7aR)-1-(2-fluorophenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-met 1-[(4aR,7aR)-1-(2-fluorophenyl)s…

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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) 2.99 6.8 -19.67 0 5 0 58 368.474 4 ↓

Analogs

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Popular Name: 1-[(4aR,7aR)-1-(2-thienylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-methyl-b 1-[(4aR,7aR)-1-(2-thienylsulfony…

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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) 2.82 5.92 -18.92 0 5 0 58 356.513 4 ↓

Parameters Provided:

ring.id = 13631
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 = 13631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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