UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 6-tert-butyl-2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ethyl 6-tert-butyl-2-[({3-nitro-…

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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) 3.44 2.38 -25.53 1 10 0 131 435.506 8 ↓

Analogs

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Popular Name: ethyl 6-tert-butyl-2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ethyl 6-tert-butyl-2-[({3-nitro-…

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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) 3.44 2.38 -24.91 1 10 0 131 435.506 8 ↓

Analogs

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Popular Name: 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[[2-(3-nitro-1,2,4-triazol-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) 0.25 6.71 -26.61 3 10 0 149 350.36 5 ↓

Analogs

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Popular Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide N-(3-cyano-6-methyl-4,5,6,7-tetr…

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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) 1.66 1.79 -23.52 1 9 0 129 346.372 4 ↓

Analogs

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Popular Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide N-(3-cyano-6-methyl-4,5,6,7-tetr…

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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) 1.66 1.8 -23.51 1 9 0 129 346.372 4 ↓

Analogs

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Popular Name: methyl 2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-[({3-nitro-1H-1,2,4-tri…

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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) 1.74 11.38 -25.64 1 10 0 132 379.398 6 ↓

Analogs

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Popular Name: methyl 2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-[({3-nitro-1H-1,2,4-tri…

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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) 1.74 11.37 -25.61 1 10 0 132 379.398 6 ↓

Analogs

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Popular Name: isopropyl 2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate isopropyl 2-[({3-nitro-1H-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) 2.00 12.41 -25.09 1 10 0 132 393.425 7 ↓

Analogs

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Popular Name: 6-tert-butyl-2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({3-nitro-1H-1,2…

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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) 2.05 -1.62 -27.94 3 10 0 148 406.468 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butyl-2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 6-tert-butyl-2-[({3-nitro-1H-1,2…

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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) 2.05 -1.62 -26.61 3 10 0 148 406.468 6 ↓

Parameters Provided:

ring.id = 230481
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 = 230481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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