UCSF
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Analogs

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Popular Name: (2S)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2S)-1-[5-(benzothiophen-2-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) 2.19 3.8 -40.02 3 4 1 67 260.342 3 ↓

Analogs

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Popular Name: (2R)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine (2R)-1-[5-(benzothiophen-2-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) 2.19 3.67 -39.76 3 4 1 67 260.342 3 ↓

Analogs

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Popular Name: 5-(benzothiophen-2-yl)-3-(chloromethyl)-1,2,4-oxadiazole 5-(benzothiophen-2-yl)-3-(chloro…

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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) 3.38 5.55 -7.69 0 3 0 39 250.71 2 ↓

Analogs

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Popular Name: [5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine [5-(benzothiophen-2-yl)-1,2,4-ox…

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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) 1.99 2.35 -46.03 3 4 1 67 232.288 2 ↓
Hi High (pH 8-9.5) 1.99 1.96 -8.05 2 4 0 65 231.28 2 ↓

Analogs

42432037
42432037

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Popular Name: (1S)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (1S)-1-[5-(benzothiophen-2-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) 0.67 2.89 -43.4 3 4 1 67 246.315 2 ↓
Hi High (pH 8-9.5) 0.67 2.58 -8.03 2 4 0 65 245.307 2 ↓

Analogs

42432036
42432036

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Popular Name: (1R)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (1R)-1-[5-(benzothiophen-2-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) 0.67 2.89 -43.38 3 4 1 67 246.315 2 ↓
Hi High (pH 8-9.5) 0.67 2.58 -6.58 2 4 0 65 245.307 2 ↓

Analogs

42432039
42432039

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Popular Name: (1S)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (1S)-1-[5-(benzothiophen-2-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) 1.17 3.7 -42.05 3 4 1 67 260.342 3 ↓
Hi High (pH 8-9.5) 1.17 3.41 -6.41 2 4 0 65 259.334 3 ↓

Analogs

42432038
42432038

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Popular Name: (1R)-1-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (1R)-1-[5-(benzothiophen-2-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) 1.17 3.7 -42.01 3 4 1 67 260.342 3 ↓
Hi High (pH 8-9.5) 1.17 3.39 -7.7 2 4 0 65 259.334 3 ↓

Analogs

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Popular Name: 2-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine 2-[5-(benzothiophen-2-yl)-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) 3.00 3.49 -41.32 3 4 1 67 260.342 2 ↓
Hi High (pH 8-9.5) 3.00 3.21 -6.38 2 4 0 65 259.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine 2-[5-(benzothiophen-2-yl)-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) 1.79 3.06 -48.88 3 4 1 67 246.315 3 ↓

Parameters Provided:

ring.id = 121086
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 = 121086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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