UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45652787
45652787
45652789
45652789

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Popular Name: N-(benzothiophen-5-yl)-1-methyl-piperidin-4-amine N-(benzothiophen-5-yl)-1-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) 3.83 7.87 -40.53 2 2 1 16 247.387 2 ↓

Analogs

45652787
45652787
45652789
45652789

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Popular Name: N-(benzothiophen-5-yl)-1-isopropyl-piperidin-4-amine N-(benzothiophen-5-yl)-1-isoprop…

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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) 4.50 9.06 -38.27 2 2 1 16 275.441 3 ↓

Analogs

45652787
45652787
45652789
45652789

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Popular Name: N-(benzothiophen-5-yl)-1-ethyl-piperidin-4-amine N-(benzothiophen-5-yl)-1-ethyl-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) 4.20 8.53 -39.51 2 2 1 16 261.414 3 ↓

Analogs

45652787
45652787
45652789
45652789

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Popular Name: N-(benzothiophen-5-yl)-1-propyl-piperidin-4-amine N-(benzothiophen-5-yl)-1-propyl-…

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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) 4.70 9.28 -40.25 2 2 1 16 275.441 4 ↓

Analogs

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Popular Name: (2R,4S,5R)-N-(benzothiophen-5-yl)-1,2,5-trimethyl-piperidin-4-amine (2R,4S,5R)-N-(benzothiophen-5-yl…

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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) 4.63 9.06 -38.67 2 2 1 16 275.441 2 ↓

Analogs

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Popular Name: (2S,4S,5R)-N-(benzothiophen-5-yl)-1,2,5-trimethyl-piperidin-4-amine (2S,4S,5R)-N-(benzothiophen-5-yl…

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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) 4.63 9.39 -38.77 2 2 1 16 275.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,5R)-N-(benzothiophen-5-yl)-1,2,5-trimethyl-piperidin-4-amine (2R,4R,5R)-N-(benzothiophen-5-yl…

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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) 4.63 8.76 -39.4 2 2 1 16 275.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,5R)-N-(benzothiophen-5-yl)-1,2,5-trimethyl-piperidin-4-amine (2S,4R,5R)-N-(benzothiophen-5-yl…

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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) 4.63 9.08 -39.27 2 2 1 16 275.441 2 ↓

Analogs

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Popular Name: 1-Piperidinecarboxylic acid, 4-(benzo[b]thien-5-ylamino)-, ethyl ester 1-Piperidinecarboxylic acid, 4-(…

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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) 4.28 7.62 -9.56 1 4 0 42 304.415 4 ↓

Analogs

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Popular Name: 1-[4-(benzothiophen-5-ylamino)-1-piperidyl]ethanone 1-[4-(benzothiophen-5-ylamino)-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) 3.19 6.86 -11.69 1 3 0 32 274.389 2 ↓

Analogs

45652787
45652787
45652789
45652789

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Popular Name: N-(benzothiophen-5-yl)-1-prop-2-ynyl-piperidin-4-amine N-(benzothiophen-5-yl)-1-prop-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) 3.99 9.08 -41.79 2 2 1 16 271.409 3 ↓
Mid Mid (pH 6-8) 3.99 6.8 -5.37 1 2 0 15 270.401 3 ↓

Analogs

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Popular Name: N-(benzothiophen-5-yl)-1-(3-methylbut-2-enyl)piperidin-4-amine N-(benzothiophen-5-yl)-1-(3-meth…

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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) 5.50 10.54 -40.39 2 2 1 16 301.479 4 ↓

Analogs

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Popular Name: 4-(benzothiophen-5-ylamino)piperidine-1-carboxamide 4-(benzothiophen-5-ylamino)piper…

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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) 3.10 4.28 -12.18 3 4 0 58 275.377 2 ↓

Analogs

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Popular Name: N-(benzothiophen-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(benzothiophen-5-yl)-1-(2,2,2-…

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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) 4.75 6.82 -6.39 1 2 0 15 314.376 4 ↓
Mid Mid (pH 6-8) 4.75 8.93 -46.76 2 2 1 16 315.384 4 ↓

Parameters Provided:

ring.id = 128680
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 = 128680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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