UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-dimethyl-6-[2-(4-methyl-1-piperidyl)ethylamino]-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-[2-(4-methyl-1-pi…

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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) 0.08 5.56 -44.49 2 7 1 73 282.368 4 ↓

Analogs

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Popular Name: 6-[2-(4-methyl-1-piperidyl)ethylamino]-2H-1,2,4-triazine-3,5-dione 6-[2-(4-methyl-1-piperidyl)ethyl…

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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 1.83 -44.57 4 7 1 95 254.314 4 ↓
Mid Mid (pH 6-8) 0.41 0.17 -51.74 3 7 0 98 253.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-[2-(1-piperidyl)ethylamino]-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-[2-(1-piperidyl)e…

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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) -0.16 4.95 -43.6 2 7 1 73 268.341 4 ↓
Hi High (pH 8-9.5) -0.16 2.73 -6.02 1 7 0 72 267.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(1-piperidyl)ethylamino]-2H-1,2,4-triazine-3,5-dione 6-[2-(1-piperidyl)ethylamino]-2H…

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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) -0.29 1.22 -43.55 4 7 1 95 240.287 4 ↓
Mid Mid (pH 6-8) 0.16 -0.44 -51.14 3 7 0 98 239.279 4 ↓

Analogs

42253376
42253376

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Popular Name: 6-[[(1S)-1-methyl-2-(1-piperidyl)ethyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S)-1-methyl-2-(1-piperidyl…

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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 2.3 -41.82 4 7 1 95 254.314 4 ↓
Mid Mid (pH 6-8) 0.49 0.64 -49.48 3 7 0 98 253.306 4 ↓

Analogs

42253372
42253372

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Popular Name: 6-[[(1R)-1-methyl-2-(1-piperidyl)ethyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R)-1-methyl-2-(1-piperidyl…

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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 2.3 -41.82 4 7 1 95 254.314 4 ↓
Mid Mid (pH 6-8) 0.49 0.64 -49.47 3 7 0 98 253.306 4 ↓

Parameters Provided:

ring.id = 509774
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 = 509774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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