UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36611493
36611493

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Popular Name: 4-[(E)-(4,5-dibromo-2-thienyl)methyleneamino]-1,2,4-triazole-3-thiolate 4-[(E)-(4,5-dibromo-2-thienyl)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) 3.18 7.79 -48.41 0 4 -1 43 367.071 2 ↓
Lo Low (pH 4.5-6) 2.45 7.7 -19.06 1 4 0 46 368.079 2 ↓

Analogs

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Popular Name: (E)-(4,5-dibromo-2-thienyl)methylene-(3,5-dimethyl-1,2,4-triazol-4-yl)amine (E)-(4,5-dibromo-2-thienyl)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) 2.64 0.5 -9.95 0 4 0 43 364.066 2 ↓

Analogs

36611326
36611326
36611519
36611519

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Popular Name: (E)-(4,5-dibromo-2-thienyl)methylene-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]amine (E)-(4,5-dibromo-2-thienyl)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) 4.03 8.87 -10.77 0 4 0 43 432.113 4 ↓

Analogs

8551017
8551017

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Popular Name: 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[[(5-methyl-2-thienyl)methylene]amino]- (9CI) 3H-1,2,4-Triazole-3-thione, 2,4-…

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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) 1.73 6.89 -50.13 0 4 -1 43 223.306 2 ↓
Lo Low (pH 4.5-6) 1.00 6.71 -16.52 1 4 0 46 224.314 2 ↓

Analogs

2788908
2788908

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Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[(5-methyl-2-thienyl)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) 2.58 2.84 -10.42 0 4 0 43 288.348 4 ↓

Analogs

36611519
36611519
36611933
36611933
2788825
2788825

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Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[(3-methyl-2-thienyl)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) 2.73 3.03 -10.45 0 4 0 43 288.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-(3-methyl-2-thienyl)methyleneamino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-(3-met…

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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) 2.53 7.61 -49.08 0 4 -1 43 273.313 3 ↓

Analogs

8182906
8182906

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Popular Name: 4-[(Z)-(4-bromo-2-thienyl)methyleneamino]-3-ethyl-1H-1,2,4-triazole-5-thione 4-[(Z)-(4-bromo-2-thienyl)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) 2.90 7.06 -47.69 0 4 -1 43 316.229 3 ↓
Mid Mid (pH 6-8) 2.18 7.08 -12.08 1 4 0 46 317.237 3 ↓

Parameters Provided:

ring.id = 236312
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 = 236312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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