UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9426900
9426900
8990777
8990777
4736415
4736415

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Popular Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-nitrothiazol-2-yl)acetamid 2-[[5-(1,3-benzodioxol-5-yl)-4-i…

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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) 3.45 9.53 -17.94 1 11 0 137 462.513 8 ↓
Hi High (pH 8-9.5) 3.63 8.32 -37.27 0 11 -1 143 461.505 8 ↓

Analogs

39757066
39757066
39757067
39757067
39763169
39763169
39763170
39763170

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 2.60 -1.57 -16.82 1 8 0 91 389.462 5 ↓

Analogs

39747594
39747594
39747595
39747595
39763169
39763169
39763170
39763170

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 2.60 -1.57 -18.83 1 8 0 91 389.462 5 ↓

Analogs

39965431
39965431

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylthiazol-2-yl)-propanami 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 2.83 -1.56 -13.49 1 8 0 91 403.489 5 ↓

Analogs

39965431
39965431

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylthiazol-2-yl)-propanami 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 2.83 -1.55 -13.57 1 8 0 91 403.489 5 ↓

Analogs

39750425
39750425
39750426
39750426
39750452
39750452
39750453
39750453
39759248
39759248

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethylthiazol-2-yl)-propa 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 3.05 -1.4 -19.21 1 8 0 91 417.516 5 ↓

Analogs

39750425
39750425
39750426
39750426
39750452
39750452
39750453
39750453
39759248
39759248

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethylthiazol-2-yl)-propa 2-[(5-benzo[1,3]dioxol-5-yl-4-me…

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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) 3.05 -1.4 -17.19 1 8 0 91 417.516 5 ↓

Analogs

39747594
39747594
39747595
39747595
39750159
39750159
39753119
39753119
39757066
39757066

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(5-benzo[1,3]dioxol-5-yl-4-et…

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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) 2.98 -1.32 -16.42 1 8 0 91 403.489 6 ↓

Analogs

39747594
39747594
39747595
39747595
39753119
39753119
39757066
39757066
39757067
39757067

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(5-benzo[1,3]dioxol-5-yl-4-et…

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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) 2.98 -1.33 -16.3 1 8 0 91 403.489 6 ↓

Analogs

39750425
39750425
39750426
39750426
39759248
39759248
39759249
39759249
39965504
39965504

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Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylthiazol-2-yl)-propanamid 2-[(5-benzo[1,3]dioxol-5-yl-4-et…

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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) 3.20 -1.31 -13.02 1 8 0 91 417.516 6 ↓

Analogs

39750425
39750425
39750426
39750426
39759248
39759248
39759249
39759249
39965504
39965504

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylthiazol-2-yl)-propanamid 2-[(5-benzo[1,3]dioxol-5-yl-4-et…

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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) 3.20 -1.32 -13.09 1 8 0 91 417.516 6 ↓

Analogs

39747594
39747594
39747595
39747595
39750159
39750159
39757066
39757066
39757067
39757067

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Popular Name: 2-[(4-allyl-5-benzo[1,3]dioxol-5-yl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(4-allyl-5-benzo[1,3]dioxol-5…

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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) 3.25 -1 -16.13 1 8 0 91 415.5 7 ↓

Analogs

39747594
39747594
39747595
39747595
39750159
39750159
39757066
39757066
39757067
39757067

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-benzo[1,3]dioxol-5-yl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-propanamide 2-[(4-allyl-5-benzo[1,3]dioxol-5…

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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) 3.25 -1.01 -16.08 1 8 0 91 415.5 7 ↓

Analogs

39741793
39741793
39750159
39750159
39753119
39753119
39763759
39763759
39965431
39965431

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Popular Name: 2-[(4-allyl-5-benzo[1,3]dioxol-5-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylthiazol-2-yl)-acetamide 2-[(4-allyl-5-benzo[1,3]dioxol-5…

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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) 3.11 -1.18 -15.69 1 8 0 91 415.5 7 ↓

Analogs

39750159
39750159
39753119
39753119
39763759
39763759
39965689
39965689
39965691
39965691

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Popular Name: 2-[(4-allyl-5-benzo[1,3]dioxol-5-yl-1,2,4-triazol-3-yl)sulfanyl]-N-thiazol-2-yl-acetamide 2-[(4-allyl-5-benzo[1,3]dioxol-5…

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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) 2.89 -1.15 -16.6 1 8 0 91 401.473 7 ↓

Parameters Provided:

ring.id = 1238
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 = 1238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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