UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[(1-ethylpyrazol-4-yl)methylene]amine (E)-[3-(difluoromethyl)-5-(methy…

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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) 1.21 3.82 -13.93 0 6 0 60 286.311 5 ↓

Analogs

8548536
8548536
2573501
2573501

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Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[(1-ethyl-5-methyl-pyrazol-4-yl)methylene (E)-[3-(difluoromethyl)-5-(methy…

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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) 1.43 3.99 -10.78 0 6 0 60 300.338 5 ↓

Analogs

4291299
4291299
8548536
8548536
12355947
12355947
2573501
2573501

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[(1-ethyl-3-methyl-pyrazol-4-yl)methylene (E)-[3-(difluoromethyl)-5-(methy…

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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) 1.43 4.03 -13.64 0 6 0 60 300.338 5 ↓

Analogs

8548536
8548536

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Popular Name: 5-(difluoromethyl)-4-[(Z)-(1,3-dimethylpyrazol-4-yl)methyleneamino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(Z)-(1,3-d…

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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) 0.85 5.27 -46.48 0 6 -1 61 271.276 3 ↓

Analogs

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Popular Name: 4-[(Z)-(5-chloro-1-isobutyl-3-methyl-pyrazol-4-yl)methyleneamino]-3-ethyl-1H-1,2,4-triazole-5-thione 4-[(Z)-(5-chloro-1-isobutyl-3-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) 2.79 8 -49.09 0 6 -1 61 325.849 5 ↓
Mid Mid (pH 6-8) 2.06 7.99 -10.84 1 6 0 64 326.857 5 ↓

Parameters Provided:

ring.id = 236626
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 = 236626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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