UCSF
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Analogs

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Popular Name: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2-thienylmethyl)ethanamine 2-(6,7,8,9-tetrahydro-5H-[1,2,4]…

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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) 2.65 9.07 -48.63 2 4 1 47 309.484 6 ↓
Mid Mid (pH 6-8) 2.65 7.72 -10.98 1 4 0 43 308.476 6 ↓

Analogs

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Popular Name: (2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2-thienylmethyl)propan-1 (2S)-2-(6,7,8,9-tetrahydro-5H-[1…

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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) 3.02 9.84 -48.4 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 3.02 8.48 -10.34 1 4 0 43 322.503 6 ↓

Analogs

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Popular Name: (2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2-thienylmethyl)propan-1 (2R)-2-(6,7,8,9-tetrahydro-5H-[1…

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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) 3.02 9.84 -48.41 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 3.02 8.61 -10.3 1 4 0 43 322.503 6 ↓

Analogs

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Popular Name: N-[(3-methyl-2-thienyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)et N-[(3-methyl-2-thienyl)methyl]-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) 3.03 9.65 -48.56 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 3.03 8.28 -11.1 1 4 0 43 322.503 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)et N-[(5-chloro-2-thienyl)methyl]-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) 3.45 9.7 -52.98 2 4 1 47 343.929 6 ↓
Mid Mid (pH 6-8) 3.45 8.35 -11.05 1 4 0 43 342.921 6 ↓

Analogs

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Popular Name: N-[(5-methyl-2-thienyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)et N-[(5-methyl-2-thienyl)methyl]-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) 2.87 9.9 -48.55 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 2.87 8.55 -11.27 1 4 0 43 322.503 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)eth N-[(4-bromo-2-thienyl)methyl]-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) 3.39 9.68 -51.69 2 4 1 47 388.38 6 ↓
Mid Mid (pH 6-8) 3.39 8.33 -10.73 1 4 0 43 387.372 6 ↓

Analogs

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Popular Name: (1S)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1-(2-thienyl)ethan (1S)-N-[2-(6,7,8,9-tetrahydro-5H…

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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) 3.21 9.6 -45.29 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 3.21 8.38 -10.56 1 4 0 43 322.503 6 ↓

Analogs

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Popular Name: (1R)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1-(2-thienyl)ethan (1R)-N-[2-(6,7,8,9-tetrahydro-5H…

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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) 3.21 9.6 -45.32 2 4 1 47 323.511 6 ↓
Mid Mid (pH 6-8) 3.21 8.4 -11.02 1 4 0 43 322.503 6 ↓

Parameters Provided:

ring.id = 97145
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 = 97145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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