UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-{4-[3-(dimethylamino)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine 4-{4-[3-(dimethylamino)propyl]-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) -0.05 6.57 -48.53 3 7 1 79 264.357 5 ↓
Mid Mid (pH 6-8) -0.05 6.71 -100 4 7 2 80 265.365 5 ↓

Analogs

2792060
2792060
2777860
2777860

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Popular Name: N-allyl-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]thio]acetamide N-allyl-2-[[4-ethyl-5-(1-ethylpy…

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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) 1.37 -0.01 -13.4 1 7 0 77 320.422 8 ↓

Analogs

2792016
2792016

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Popular Name: 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]thio]-N-isobutyl-acetamide 2-[[4-ethyl-5-(1-ethylpyrazol-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) 1.85 0.12 -13.27 1 7 0 77 336.465 8 ↓

Analogs

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Popular Name: 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methyl-pyrazol-3-amine 4-(4,5-dimethyl-1,2,4-triazol-3-…

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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) -0.35 3.73 -12.96 2 6 0 75 192.226 1 ↓
Mid Mid (pH 6-8) -0.35 3.89 -40.11 3 6 1 76 193.234 1 ↓

Analogs

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Popular Name: 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-amine 4-(4,5-dimethyl-1,2,4-triazol-3-…

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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) -0.42 2.45 -14.76 3 6 0 85 178.199 1 ↓
Lo Low (pH 4.5-6) -0.42 2.63 -42.32 4 6 1 87 179.207 1 ↓

Analogs

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Popular Name: 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-pyrazol-3-amine 4-(4-ethyl-5-methyl-1,2,4-triazo…

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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) 0.02 4.47 -12.65 2 6 0 75 206.253 2 ↓
Mid Mid (pH 6-8) 0.02 4.62 -39.63 3 6 1 76 207.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-amine 4-(4-ethyl-5-methyl-1,2,4-triazo…

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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) -0.04 3.19 -14.45 3 6 0 85 192.226 2 ↓
Lo Low (pH 4.5-6) -0.04 3.36 -41.93 4 6 1 87 193.234 2 ↓

Analogs

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Popular Name: 2-methyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)pyrazol-3-amine 2-methyl-4-(5-methyl-4-propyl-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) 0.53 5.22 -12.22 2 6 0 75 220.28 3 ↓
Mid Mid (pH 6-8) 0.53 5.38 -39.32 3 6 1 76 221.288 3 ↓

Analogs

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Popular Name: 4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-amine 4-(5-methyl-4-propyl-1,2,4-triaz…

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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) 0.46 3.95 -13.98 3 6 0 85 206.253 3 ↓
Lo Low (pH 4.5-6) 0.46 4.12 -41.65 4 6 1 87 207.261 3 ↓

Analogs

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Popular Name: 4-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-pyrazol-3-amine 4-(4-isopropyl-5-methyl-1,2,4-tr…

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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) 0.39 4.93 -12.32 2 6 0 75 220.28 2 ↓
Mid Mid (pH 6-8) 0.39 5.09 -38.77 3 6 1 76 221.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1H-pyrazol-5-amine 4-(4-isopropyl-5-methyl-1,2,4-tr…

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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) 0.32 3.65 -14.42 3 6 0 85 206.253 2 ↓
Lo Low (pH 4.5-6) 0.32 3.82 -41.05 4 6 1 87 207.261 2 ↓

Parameters Provided:

ring.id = 227877
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 = 227877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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