UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4S)-isothiochroman-4-yl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(4S)-isothiochroman-4-yl]-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) 3.78 7.9 -35.36 3 2 1 29 305.511 2 ↓
Mid Mid (pH 6-8) 3.78 8.16 -38.52 3 2 1 29 305.511 2 ↓

Analogs

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Popular Name: N-[(4R)-isothiochroman-4-yl]-2,2,6,6-tetramethyl-piperidin-4-amine N-[(4R)-isothiochroman-4-yl]-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) 3.78 8.3 -35.06 3 2 1 29 305.511 2 ↓
Mid Mid (pH 6-8) 3.78 7.47 -39.7 3 2 1 29 305.511 2 ↓

Analogs

37786486
37786486
37786487
37786487

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Popular Name: 1-isopropyl-N-[(4S)-isothiochroman-4-yl]piperidin-4-amine 1-isopropyl-N-[(4S)-isothiochrom…

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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) 3.08 9.01 -34.44 2 2 1 16 291.484 3 ↓
Mid Mid (pH 6-8) 3.08 7.87 -38.76 2 2 1 20 291.484 3 ↓

Analogs

37786486
37786486
37786487
37786487

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-N-[(4R)-isothiochroman-4-yl]piperidin-4-amine 1-isopropyl-N-[(4R)-isothiochrom…

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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) 3.08 9.41 -34.26 2 2 1 16 291.484 3 ↓
Mid Mid (pH 6-8) 3.08 7.18 -40.06 2 2 1 20 291.484 3 ↓

Analogs

37786486
37786486
37786487
37786487

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Popular Name: N-[(4S)-isothiochroman-4-yl]-1-propyl-piperidin-4-amine N-[(4S)-isothiochroman-4-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) 3.29 9.22 -36.55 2 2 1 16 291.484 4 ↓
Mid Mid (pH 6-8) 3.29 8.06 -38.87 2 2 1 20 291.484 4 ↓

Analogs

37786486
37786486
37786487
37786487

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-isothiochroman-4-yl]-1-propyl-piperidin-4-amine N-[(4R)-isothiochroman-4-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) 3.29 9.64 -36.21 2 2 1 16 291.484 4 ↓
Mid Mid (pH 6-8) 3.29 8.06 -38.86 2 2 1 20 291.484 4 ↓

Analogs

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Popular Name: 1-[4-[[(4S)-isothiochroman-4-yl]amino]-1-piperidyl]ethanone 1-[4-[[(4S)-isothiochroman-4-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) 1.77 7.88 -50.72 2 3 1 37 291.44 2 ↓
Hi High (pH 8-9.5) 1.77 6.72 -9.31 1 3 0 32 290.432 2 ↓

Analogs

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Popular Name: 1-[4-[[(4R)-isothiochroman-4-yl]amino]-1-piperidyl]ethanone 1-[4-[[(4R)-isothiochroman-4-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) 1.77 7.19 -52.75 2 3 1 37 291.44 2 ↓
Hi High (pH 8-9.5) 1.77 7.15 -10.12 1 3 0 32 290.432 2 ↓

Analogs

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Popular Name: 2-[4-[[(4R)-isothiochroman-4-yl]amino]-1-piperidyl]acetamide 2-[4-[[(4R)-isothiochroman-4-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) 1.14 2.9 -43.38 4 4 1 63 306.455 4 ↓
Hi High (pH 8-9.5) 1.14 2.46 -8.94 3 4 0 58 305.447 4 ↓
Mid Mid (pH 6-8) 1.14 4.66 -41.97 4 4 1 60 306.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(4S)-isothiochroman-4-yl]amino]-1-piperidyl]acetamide 2-[4-[[(4S)-isothiochroman-4-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) 1.14 3.6 -43.25 4 4 1 63 306.455 4 ↓
Hi High (pH 8-9.5) 1.14 2.92 -8.9 3 4 0 58 305.447 4 ↓
Mid Mid (pH 6-8) 1.14 5.13 -41.66 4 4 1 60 306.455 4 ↓

Analogs

37786486
37786486
37786487
37786487

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Popular Name: 1-butyl-N-[(4S)-isothiochroman-4-yl]piperidin-4-amine 1-butyl-N-[(4S)-isothiochroman-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) 3.85 10.01 -37.29 2 2 1 16 305.511 5 ↓
Mid Mid (pH 6-8) 3.85 8.84 -38.9 2 2 1 20 305.511 5 ↓

Analogs

37786486
37786486
37786487
37786487

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-N-[(4R)-isothiochroman-4-yl]piperidin-4-amine 1-butyl-N-[(4R)-isothiochroman-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) 3.85 10.41 -37.08 2 2 1 16 305.511 5 ↓
Mid Mid (pH 6-8) 3.85 8.15 -40.16 2 2 1 20 305.511 5 ↓

Parameters Provided:

ring.id = 550565
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 = 550565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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