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Analogs

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Popular Name: 3-isobutyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-isobutyl-5-(2,3,4,5-tetrahydro…

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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) 2.21 5.95 -49.71 2 5 1 59 287.387 4 ↓
Hi High (pH 8-9.5) 2.21 4.86 -7.65 1 5 0 54 286.379 4 ↓

Analogs

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Popular Name: 3-isopropyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-isopropyl-5-(2,3,4,5-tetrahydr…

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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) 1.95 5.17 -50.13 2 5 1 59 273.36 3 ↓
Hi High (pH 8-9.5) 1.95 3.93 -7.96 1 5 0 54 272.352 3 ↓

Analogs

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Popular Name: 3-butyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-butyl-5-(2,3,4,5-tetrahydro-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) 2.53 6.27 -50.1 2 5 1 59 287.387 5 ↓
Hi High (pH 8-9.5) 2.53 5.03 -7.76 1 5 0 54 286.379 5 ↓

Analogs

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Popular Name: 3-propyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-propyl-5-(2,3,4,5-tetrahydro-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) 1.97 5.49 -50.08 2 5 1 59 273.36 4 ↓
Hi High (pH 8-9.5) 1.97 4.25 -7.78 1 5 0 54 272.352 4 ↓

Analogs

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Popular Name: 3-tert-butyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-tert-butyl-5-(2,3,4,5-tetrahyd…

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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) 2.62 5.74 -50.2 2 5 1 59 287.387 3 ↓
Hi High (pH 8-9.5) 2.62 4.49 -8.03 1 5 0 54 286.379 3 ↓

Analogs

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Popular Name: 3-methyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-methyl-5-(2,3,4,5-tetrahydro-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) 0.89 4.11 -50.53 2 5 1 59 245.306 2 ↓
Hi High (pH 8-9.5) 0.89 2.86 -8.32 1 5 0 54 244.298 2 ↓

Analogs

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Popular Name: 3-ethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole 3-ethyl-5-(2,3,4,5-tetrahydro-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) 1.46 4.72 -50.3 2 5 1 59 259.333 3 ↓
Hi High (pH 8-9.5) 1.46 3.48 -8.08 1 5 0 54 258.325 3 ↓

Parameters Provided:

ring.id = 280678
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 = 280678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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