UCSF
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Analogs

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Popular Name: 2-piperazin-1-yl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]acetamide 2-piperazin-1-yl-N-[(4R)-4,5,6,7…

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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) 0.34 3.29 -42.01 3 4 1 49 280.417 3 ↓
Hi High (pH 8-9.5) 0.34 1.93 -8.88 2 4 0 44 279.409 3 ↓

Analogs

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Popular Name: 2-piperazin-1-yl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]acetamide 2-piperazin-1-yl-N-[(4S)-4,5,6,7…

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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) 0.34 3.13 -42.16 3 4 1 49 280.417 3 ↓
Hi High (pH 8-9.5) 0.34 1.76 -8.9 2 4 0 44 279.409 3 ↓

Analogs

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Popular Name: (2S)-2-piperazin-1-yl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2S)-2-piperazin-1-yl-N-[(4R)-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) 0.16 3.69 -41.74 3 4 1 49 294.444 3 ↓
Hi High (pH 8-9.5) 0.16 2.35 -8.81 2 4 0 44 293.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-piperazin-1-yl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2R)-2-piperazin-1-yl-N-[(4R)-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) 0.16 3.63 -41.56 3 4 1 49 294.444 3 ↓
Hi High (pH 8-9.5) 0.16 2.28 -8.64 2 4 0 44 293.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-piperazin-1-yl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2S)-2-piperazin-1-yl-N-[(4S)-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) 0.16 3.52 -41.86 3 4 1 49 294.444 3 ↓
Hi High (pH 8-9.5) 0.16 2.18 -8.67 2 4 0 44 293.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-piperazin-1-yl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]propanamide (2R)-2-piperazin-1-yl-N-[(4S)-4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.16 3.47 -41.84 3 4 1 49 294.444 3 ↓
Hi High (pH 8-9.5) 0.16 2.11 -8.72 2 4 0 44 293.436 3 ↓

Parameters Provided:

ring.id = 212121
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 = 212121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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