UCSF
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Analogs

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Popular Name: 1-[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]-N-methyl-methanamine 1-[1-[2-(6,7-dihydro-4H-thieno[3…

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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) 0.95 6.18 -102.27 3 5 2 52 279.413 5 ↓
Hi High (pH 8-9.5) 0.95 4.01 -45.13 2 5 1 51 278.405 5 ↓

Analogs

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Popular Name: N-[[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-(6,7-dihydro-4H-thieno[…

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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) 1.32 7.04 -102.17 3 5 2 52 293.44 6 ↓
Hi High (pH 8-9.5) 1.32 4.87 -44.42 2 5 1 51 292.432 6 ↓

Analogs

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Popular Name: N-[[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-(6,7-dihydro-4H-thieno[…

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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) 1.83 7.8 -103.42 3 5 2 52 307.467 7 ↓
Hi High (pH 8-9.5) 1.83 5.62 -45.21 2 5 1 51 306.459 7 ↓

Analogs

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Popular Name: N-[[1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-(6,7-dihydro-4H-thieno[…

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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) 1.62 7.57 -101.59 3 5 2 52 307.467 6 ↓
Hi High (pH 8-9.5) 1.62 5.39 -43.22 2 5 1 51 306.459 6 ↓

Analogs

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Popular Name: [1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]triazol-4-yl]methanamine [1-[2-(6,7-dihydro-4H-thieno[3,2…

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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) 0.57 4.31 -106.88 4 5 2 63 265.386 4 ↓
Hi High (pH 8-9.5) 0.57 1.74 -9.21 2 5 0 60 263.37 4 ↓
Hi High (pH 8-9.5) 0.57 2.14 -50.32 3 5 1 62 264.378 4 ↓

Analogs

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Popular Name: N-methyl-1-[1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methanam N-methyl-1-[1-[2-[(4R)-4-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) 1.51 6.59 -99.53 3 5 2 52 293.44 5 ↓
Hi High (pH 8-9.5) 1.51 4.54 -44.82 2 5 1 51 292.432 5 ↓

Analogs

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Popular Name: N-methyl-1-[1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methanam N-methyl-1-[1-[2-[(4S)-4-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) 1.51 6.58 -101.13 3 5 2 52 293.44 5 ↓
Hi High (pH 8-9.5) 1.51 4.54 -45.97 2 5 1 51 292.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methyl]ethanamin N-[[1-[2-[(4S)-4-methyl-6,7-dihy…

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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) 1.88 7.47 -100.98 3 5 2 52 307.467 6 ↓
Hi High (pH 8-9.5) 1.88 5.4 -45.21 2 5 1 51 306.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methyl]ethanamin N-[[1-[2-[(4R)-4-methyl-6,7-dihy…

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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) 1.88 7.47 -99.32 3 5 2 52 307.467 6 ↓
Hi High (pH 8-9.5) 1.88 5.4 -44.08 2 5 1 51 306.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(4R)-4-methyl-6,7-dihydro…

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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 4.72 -104.2 4 5 2 63 279.413 4 ↓
Hi High (pH 8-9.5) 1.13 2.26 -9.07 2 5 0 60 277.397 4 ↓
Hi High (pH 8-9.5) 1.13 2.66 -49.94 3 5 1 62 278.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(4S)-4-methyl-6,7-dihydro…

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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 -105.75 4 5 2 63 279.413 4 ↓
Hi High (pH 8-9.5) 1.13 2.66 -51.11 3 5 1 62 278.405 4 ↓
Hi High (pH 8-9.5) 1.13 2.26 -9.85 2 5 0 60 277.397 4 ↓

Parameters Provided:

ring.id = 228402
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 = 228402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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