UCSF
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Analogs

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Popular Name: 5-(4-methyl-1,4-diazepan-1-yl)-1,3,4-thiadiazole-2-thiol 5-(4-methyl-1,4-diazepan-1-yl)-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) 1.44 6 -65.04 1 4 0 33 230.362 1 ↓
Hi High (pH 8-9.5) 1.44 4.01 -42.75 0 4 -1 32 229.354 1 ↓

Analogs

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Popular Name: 2-[[5-(4-methyl-1,4-diazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-(4-methyl-1,4-diazepan-1-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) 0.89 7.35 -72.44 1 6 0 74 288.398 4 ↓
Hi High (pH 8-9.5) 0.89 5.35 -45.43 0 6 -1 72 287.39 4 ↓

Analogs

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Popular Name: 2-(1,4-diazepan-1-yl)-1,3,4-thiadiazole 2-(1,4-diazepan-1-yl)-1,3,4-thia…

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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) 0.32 3.38 -46.71 2 4 1 46 185.276 1 ↓
Hi High (pH 8-9.5) 0.32 2.11 -8.04 1 4 0 41 184.268 1 ↓

Analogs

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Popular Name: 2-[4-(1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]acetic 2-[4-(1,3,4-thiadiazol-2-yl)-1,4…

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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) -0.75 6.25 -34.42 1 6 0 74 242.304 3 ↓

Analogs

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Popular Name: 3-[4-(1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine 3-[4-(1,3,4-thiadiazol-2-yl)-1,4…

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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) -0.01 2.53 -50.17 3 5 1 60 242.372 4 ↓
Mid Mid (pH 6-8) -0.01 4.34 -116.21 4 5 2 61 243.38 4 ↓

Analogs

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Popular Name: 2-[4-(1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanamine 2-[4-(1,3,4-thiadiazol-2-yl)-1,4…

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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) -0.28 1.76 -50.43 3 5 1 60 228.345 3 ↓
Mid Mid (pH 6-8) -0.28 3.56 -126.05 4 5 2 61 229.353 3 ↓
Mid Mid (pH 6-8) -0.28 3.17 -41.1 3 5 1 59 228.345 3 ↓

Analogs

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Popular Name: 2-[4-(1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]ethanol 2-[4-(1,3,4-thiadiazol-2-yl)-1,4…

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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) 0.29 2.94 -38.73 2 5 1 54 229.329 3 ↓

Analogs

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Popular Name: 2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-1,3,4-thiadiazole 2-[4-(2-chloroethyl)-1,4-diazepa…

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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) 1.52 5.01 -8.23 0 4 0 32 246.767 3 ↓
Mid Mid (pH 6-8) 1.52 6.84 -45.83 1 4 1 33 247.775 3 ↓

Parameters Provided:

ring.id = 5050
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 = 5050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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