UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-tert-butyl-2-[[cyclopropylmethyl(ethyl)amino]methyl]-1,2,4-triazole-3-thione 4-tert-butyl-2-[[cyclopropylmeth…

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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) 1.96 11.47 -34.29 1 4 1 27 269.438 6 ↓
Hi High (pH 8-9.5) 1.96 9.27 -10.39 0 4 0 26 268.43 6 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-ethyl-5-methyl-1,2,4-triazole-3-thione 2-[[cyclopropylmethyl(ethyl)amin…

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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) 1.24 10.82 -34.08 1 4 1 27 255.411 6 ↓
Hi High (pH 8-9.5) 1.24 8.65 -11.63 0 4 0 26 254.403 6 ↓

Analogs

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Popular Name: 4-allyl-2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-methyl-1,2,4-triazole-3-thione 4-allyl-2-[[cyclopropylmethyl(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) 1.51 11.35 -34.07 1 4 1 27 267.422 7 ↓
Hi High (pH 8-9.5) 1.51 9.37 -12.56 0 4 0 26 266.414 7 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[cyclopropylmethyl(ethyl)amin…

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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) 0.78 10.14 -36.78 1 4 1 27 227.357 5 ↓
Hi High (pH 8-9.5) 0.78 7.93 -12.89 0 4 0 26 226.349 5 ↓

Analogs

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Popular Name: 3-[1-[[cyclopropylmethyl(ethyl)amino]methyl]-4-isobutyl-5-thioxo-1,2,4-triazol-3-yl]propanamide 3-[1-[[cyclopropylmethyl(ethyl)a…

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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) 1.19 9.31 -39.63 3 6 1 70 340.517 10 ↓
Hi High (pH 8-9.5) 1.19 7.42 -13.25 2 6 0 69 339.509 10 ↓

Analogs

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Popular Name: 3-[1-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methyl-5-thioxo-1,2,4-triazol-3-yl]propanamide 3-[1-[[cyclopropylmethyl(ethyl)a…

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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) 0.06 7.58 -40.91 3 6 1 70 298.436 8 ↓
Hi High (pH 8-9.5) 0.06 5.6 -14.39 2 6 0 69 297.428 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-5-thioxo-1,2,4-triazol-3-yl]propanamide 3-[1-[[cyclopropylmethyl(methyl)…

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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) -0.31 7.28 -44.57 3 6 1 70 284.409 7 ↓
Hi High (pH 8-9.5) -0.31 4.79 -14.64 2 6 0 69 283.401 7 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(methyl)amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[cyclopropylmethyl(methyl)ami…

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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) 1.50 9.62 -38.24 2 4 1 38 241.384 6 ↓
Hi High (pH 8-9.5) 1.50 7.13 -10.57 1 4 0 37 240.376 6 ↓

Parameters Provided:

ring.id = 166395
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 = 166395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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