UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,4S,5R)-N-[(4R)-6-fluorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4S,5R)-N-[(4R)-6-fluorothioc…

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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) 2.66 9.52 -104.03 3 2 2 21 310.482 2 ↓
Mid Mid (pH 6-8) 2.66 9.13 -35.2 2 2 1 16 309.474 2 ↓

Analogs

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Popular Name: (2S,4S,5R)-N-[(4R)-6-fluorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4S,5R)-N-[(4R)-6-fluorothioc…

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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) 2.66 9.35 -105.08 3 2 2 21 310.482 2 ↓
Mid Mid (pH 6-8) 2.66 9.28 -35.17 2 2 1 16 309.474 2 ↓

Analogs

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Popular Name: (2R,4R,5R)-N-[(4R)-6-fluorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4R,5R)-N-[(4R)-6-fluorothioc…

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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) 2.66 9.74 -111.59 3 2 2 21 310.482 2 ↓
Mid Mid (pH 6-8) 2.66 8.81 -37.43 2 2 1 16 309.474 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,5R)-N-[(4R)-6-fluorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4R,5R)-N-[(4R)-6-fluorothioc…

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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) 2.66 10.06 -112.22 3 2 2 21 310.482 2 ↓
Mid Mid (pH 6-8) 2.66 9.13 -37.17 2 2 1 16 309.474 2 ↓

Analogs

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Popular Name: (2R,4S,5R)-N-[(4R)-6-chlorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4S,5R)-N-[(4R)-6-chlorothioc…

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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) 3.17 9.96 -103.1 3 2 2 21 326.937 2 ↓
Mid Mid (pH 6-8) 3.17 9.58 -34.88 2 2 1 16 325.929 2 ↓

Analogs

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Popular Name: (2S,4S,5R)-N-[(4R)-6-chlorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4S,5R)-N-[(4R)-6-chlorothioc…

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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) 3.17 9.81 -103.5 3 2 2 21 326.937 2 ↓
Mid Mid (pH 6-8) 3.17 9.74 -34.74 2 2 1 16 325.929 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,5R)-N-[(4R)-6-chlorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2R,4R,5R)-N-[(4R)-6-chlorothioc…

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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) 3.17 10.19 -110.6 3 2 2 21 326.937 2 ↓
Mid Mid (pH 6-8) 3.17 9.26 -37.01 2 2 1 16 325.929 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,5R)-N-[(4R)-6-chlorothiochroman-4-yl]-1,2,5-trimethyl-piperidin-4-amine (2S,4R,5R)-N-[(4R)-6-chlorothioc…

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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) 3.17 10.51 -111.13 3 2 2 21 326.937 2 ↓
Mid Mid (pH 6-8) 3.17 9.58 -36.79 2 2 1 16 325.929 2 ↓

Analogs

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Popular Name: N-[(4R)-6-fluorothiochroman-4-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(4R)-6-fluorothiochroman-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) 2.01 7.85 -44.5 2 2 1 20 305.442 3 ↓

Analogs

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Popular Name: N-[(4S)-6-fluorothiochroman-4-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(4S)-6-fluorothiochroman-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) 2.01 7.2 -45.65 2 2 1 20 305.442 3 ↓

Analogs

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Popular Name: 4-[[(4R)-6-fluorothiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4R)-6-fluorothiochroman-4-y…

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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) 1.13 5.34 -54.75 4 4 1 63 310.418 2 ↓
Hi High (pH 8-9.5) 1.13 4.64 -11.83 3 4 0 58 309.41 2 ↓

Analogs

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Popular Name: 4-[[(4S)-6-fluorothiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4S)-6-fluorothiochroman-4-y…

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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) 1.13 4.71 -58.16 4 4 1 63 310.418 2 ↓
Hi High (pH 8-9.5) 1.13 4.14 -9.84 3 4 0 58 309.41 2 ↓

Analogs

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Popular Name: N-[(4R)-6-chlorothiochroman-4-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(4R)-6-chlorothiochroman-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) 2.53 8.3 -43.66 2 2 1 20 321.897 3 ↓

Analogs

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Popular Name: N-[(4S)-6-chlorothiochroman-4-yl]-1-prop-2-ynyl-piperidin-4-amine N-[(4S)-6-chlorothiochroman-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) 2.53 7.65 -44.73 2 2 1 20 321.897 3 ↓

Analogs

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Popular Name: 4-[[(4R)-6-chlorothiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4R)-6-chlorothiochroman-4-y…

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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) 1.65 5.79 -53.9 4 4 1 63 326.873 2 ↓
Hi High (pH 8-9.5) 1.65 5.09 -11.23 3 4 0 58 325.865 2 ↓

Analogs

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Popular Name: 4-[[(4S)-6-chlorothiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4S)-6-chlorothiochroman-4-y…

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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) 1.65 5.16 -57.17 4 4 1 63 326.873 2 ↓
Hi High (pH 8-9.5) 1.65 4.59 -9.58 3 4 0 58 325.865 2 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(4R)-thiochroman-4-yl]piperidin-4-amine 1-prop-2-ynyl-N-[(4R)-thiochroma…

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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) 1.87 7.78 -43.47 2 2 1 20 287.452 3 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(4S)-thiochroman-4-yl]piperidin-4-amine 1-prop-2-ynyl-N-[(4S)-thiochroma…

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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) 1.87 7.13 -44.24 2 2 1 20 287.452 3 ↓

Analogs

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Popular Name: 4-[[(4R)-thiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4R)-thiochroman-4-yl]amino]…

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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) 0.99 5.27 -53.69 4 4 1 63 292.428 2 ↓

Analogs

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Popular Name: 4-[[(4S)-thiochroman-4-yl]amino]piperidine-1-carboxamide 4-[[(4S)-thiochroman-4-yl]amino]…

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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) 0.99 4.65 -56.49 4 4 1 63 292.428 2 ↓

Parameters Provided:

ring.id = 125486
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 = 125486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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