UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4868363
4868363
4868365
4868365

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Popular Name: 2-(5-chloro-6-methyl-benzofuran-3-yl)-1-pyrrolidin-1-yl-ethanone 2-(5-chloro-6-methyl-benzofuran-…

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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) 3.15 8.16 -11.8 0 3 0 33 277.751 2 ↓

Analogs

16527250
16527250
4839339
4839339

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Popular Name: 2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-1-pyrrolidin-1-yl-ethanone 2-(5-chloro-4,6-dimethyl-benzofu…

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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) 3.53 8.44 -11.99 0 3 0 33 291.778 2 ↓

Analogs

27587396
27587396
4809649
4809649

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Popular Name: 2-(5-methylbenzofuran-3-yl)-1-pyrrolidin-1-yl-ethanone 2-(5-methylbenzofuran-3-yl)-1-py…

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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) 2.55 7.74 -12.9 0 3 0 33 243.306 2 ↓

Analogs

27587396
27587396
4809649
4809649

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Popular Name: 2-(5-ethylbenzofuran-3-yl)-1-pyrrolidin-1-yl-ethanone 2-(5-ethylbenzofuran-3-yl)-1-pyr…

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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) 3.01 8.5 -12.54 0 3 0 33 257.333 3 ↓

Analogs

13008669
13008669
44646494
44646494
44646496
44646496

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Popular Name: (2R)-1-[2-(5-isopropyl-6-methyl-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (2R)-1-[2-(5-isopropyl-6-methyl-…

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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) 2.80 7.25 -20.25 2 5 0 77 328.412 4 ↓

Analogs

44646494
44646494
44646496
44646496
13008668
13008668

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Popular Name: (2S)-1-[2-(5-isopropyl-6-methyl-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (2S)-1-[2-(5-isopropyl-6-methyl-…

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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) 2.80 7.47 -20.68 2 5 0 77 328.412 4 ↓

Analogs

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Popular Name: (3S)-1-[2-(6,7-dimethylbenzofuran-3-yl)acetyl]pyrrolidine-3-carboxamide (3S)-1-[2-(6,7-dimethylbenzofura…

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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) 1.76 4.91 -22.14 2 5 0 77 300.358 3 ↓

Analogs

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Popular Name: (3R)-1-[2-(6,7-dimethylbenzofuran-3-yl)acetyl]pyrrolidine-3-carboxamide (3R)-1-[2-(6,7-dimethylbenzofura…

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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) 1.76 4.89 -23.66 2 5 0 77 300.358 3 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-1-[2-(5-ethylbenzofuran-3-yl)acetyl]-N-isopropyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-[2-(5-ethylben…

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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) 1.37 6.9 -73.18 4 6 1 90 358.462 5 ↓
Hi High (pH 8-9.5) 1.37 6.6 -20.22 3 6 0 89 357.454 5 ↓

Analogs

41781685
41781685

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Popular Name: 2-(6-methoxybenzofuran-3-yl)-1-pyrrolidin-1-yl-ethanone 2-(6-methoxybenzofuran-3-yl)-1-p…

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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) 2.16 6.36 -13.85 0 4 0 43 259.305 3 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methylbenzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (2S,4S)-4-amino-N,N-diethyl-1-[2…

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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) 1.23 7.04 -74.17 3 6 1 81 358.462 5 ↓
Hi High (pH 8-9.5) 1.23 6.74 -20.29 2 6 0 80 357.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(6-methylbenzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide (2S,4R)-4-amino-N,N-diethyl-1-[2…

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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) 1.23 7.05 -73.34 3 6 1 81 358.462 5 ↓
Hi High (pH 8-9.5) 1.23 6.77 -19.49 2 6 0 80 357.454 5 ↓

Parameters Provided:

ring.id = 3058
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 = 3058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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