UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[3-[(2R)-2-methyl-1-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) 2.73 10.36 -108.46 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.73 9.18 -32.81 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 8.25 -39.99 2 2 1 20 293.5 5 ↓

Analogs

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Popular Name: (4R)-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[3-[(2S)-2-methyl-1-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) 2.73 10.36 -108.52 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.73 9.18 -33 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.73 8.25 -40.11 2 2 1 20 293.5 5 ↓

Analogs

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Popular Name: (4R)-N-[3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[3-(1-piperidyl)propyl]-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) 2.40 9.88 -109.31 3 2 2 21 280.481 5 ↓
Mid Mid (pH 6-8) 2.40 8.82 -34.54 2 2 1 16 279.473 5 ↓
Mid Mid (pH 6-8) 2.40 7.66 -39.96 2 2 1 20 279.473 5 ↓

Analogs

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Popular Name: (4S)-N-[3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[3-(1-piperidyl)propyl]-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) 2.40 9.88 -109.38 3 2 2 21 280.481 5 ↓
Mid Mid (pH 6-8) 2.40 8.69 -34.56 2 2 1 16 279.473 5 ↓
Mid Mid (pH 6-8) 2.40 7.66 -40 2 2 1 20 279.473 5 ↓

Analogs

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Popular Name: (4R)-N-[3-(4-methyl-1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[3-(4-methyl-1-piperidyl)…

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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) 2.64 10.5 -111.13 3 2 2 21 294.508 5 ↓
Hi High (pH 8-9.5) 2.64 8.25 -40.07 2 2 1 20 293.5 5 ↓
Mid Mid (pH 6-8) 2.64 9.31 -35.49 2 2 1 16 293.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[3-(4-methyl-1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[3-(4-methyl-1-piperidyl)…

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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) 2.64 10.5 -110.97 3 2 2 21 294.508 5 ↓
Hi High (pH 8-9.5) 2.64 8.25 -40 2 2 1 20 293.5 5 ↓
Mid Mid (pH 6-8) 2.64 9.43 -35.48 2 2 1 16 293.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2S)-2-methyl-3-(1-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) 2.87 10.64 -107.58 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.87 9.6 -34.5 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.87 8.71 -39.5 2 2 1 20 293.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2R)-2-methyl-3-(1-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) 2.87 10.6 -106.86 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.87 9.4 -33.97 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.87 8.68 -39.37 2 2 1 20 293.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2S)-2-methyl-3-(1-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) 2.87 10.6 -106.9 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.87 9.62 -34.47 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.87 8.73 -39.27 2 2 1 20 293.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2R)-2-methyl-3-(1-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) 2.87 10.62 -107.55 3 2 2 21 294.508 5 ↓
Mid Mid (pH 6-8) 2.87 9.52 -33.99 2 2 1 16 293.5 5 ↓
Mid Mid (pH 6-8) 2.87 8.7 -39.71 2 2 1 20 293.5 5 ↓

Parameters Provided:

ring.id = 210523
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 = 210523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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