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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-allyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-aceta 2-[[4-allyl-5-[(3R)-2,3-dihydro-…

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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) 2.56 9.03 -14.32 1 7 0 78 388.493 8 ↓

Analogs

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Popular Name: 2-[[4-allyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-aceta 2-[[4-allyl-5-[(3R)-2,3-dihydro-…

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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) 2.56 9.03 -14.31 1 7 0 78 388.493 8 ↓

Analogs

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Popular Name: 2-[[4-allyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-aceta 2-[[4-allyl-5-[(3S)-2,3-dihydro-…

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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) 2.56 9.02 -13.92 1 7 0 78 388.493 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-aceta 2-[[4-allyl-5-[(3S)-2,3-dihydro-…

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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) 2.56 9.02 -13.93 1 7 0 78 388.493 8 ↓

Analogs

13011125
13011125
13011127
13011127

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Popular Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-disec-butyl- 2-[[5-[(3R)-2,3-dihydro-1,4-benz…

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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) 3.37 11.34 -13.91 0 7 0 69 418.563 8 ↓

Analogs

13011127
13011127
13011124
13011124

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Popular Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-disec-butyl- 2-[[5-[(3R)-2,3-dihydro-1,4-benz…

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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) 3.37 11.32 -13.91 0 7 0 69 418.563 8 ↓

Analogs

13011124
13011124
13011125
13011125

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Popular Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-disec-butyl- 2-[[5-[(3R)-2,3-dihydro-1,4-benz…

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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) 3.37 11.26 -13.57 0 7 0 69 418.563 8 ↓

Analogs

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Popular Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentyl-acetami 2-[[5-[(3R)-2,3-dihydro-1,4-benz…

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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 8.14 -14.87 1 7 0 78 376.482 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentyl-acetami 2-[[5-[(3S)-2,3-dihydro-1,4-benz…

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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 8.12 -14.87 1 7 0 78 376.482 8 ↓

Analogs

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Popular Name: (2R)-2-[[4-allyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pro (2R)-2-[[4-allyl-5-[(3R)-2,3-dih…

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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) 2.59 8.7 -13.66 1 7 0 78 388.493 8 ↓

Analogs

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Popular Name: (2S)-2-[[4-allyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pro (2S)-2-[[4-allyl-5-[(3R)-2,3-dih…

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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) 2.59 8.7 -13.92 1 7 0 78 388.493 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-allyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pro (2R)-2-[[4-allyl-5-[(3S)-2,3-dih…

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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) 2.59 8.7 -13.5 1 7 0 78 388.493 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-allyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pro (2S)-2-[[4-allyl-5-[(3S)-2,3-dih…

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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) 2.59 8.69 -13.4 1 7 0 78 388.493 8 ↓

Analogs

8774573
8774573
8774574
8774574

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Popular Name: 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetami 2-[[5-[(3R)-2,3-dihydro-1,4-benz…

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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) 1.58 6.58 -15.02 1 7 0 78 348.428 6 ↓

Analogs

8774573
8774573
8774574
8774574

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Popular Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetami 2-[[5-[(3S)-2,3-dihydro-1,4-benz…

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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) 1.58 6.57 -14.97 1 7 0 78 348.428 6 ↓

Parameters Provided:

ring.id = 58575
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 = 58575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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