UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-dimethyl-6-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-[[(2S)-2-methyl-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) 0.08 5.75 -41.85 2 7 1 73 282.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-[[(2R)-2-methyl-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) 0.08 5.73 -41.88 2 7 1 73 282.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(2S)-2-methyl-3-pyrrolidin-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) -0.05 2.02 -41.66 4 7 1 95 254.314 5 ↓
Mid Mid (pH 6-8) 0.40 0.36 -54.8 3 7 0 98 253.306 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(2R)-2-methyl-3-pyrrolidin-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) -0.05 2.01 -41.69 4 7 1 95 254.314 5 ↓
Mid Mid (pH 6-8) 0.40 0.35 -51.74 3 7 0 98 253.306 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-(3-pyrrolidin-1-ylpropylamino)-1,2,4-triazine-3,5-dione 2,4-dimethyl-6-(3-pyrrolidin-1-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.03 -42.64 2 7 1 73 268.341 5 ↓

Parameters Provided:

ring.id = 179454
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 = 179454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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