UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1S)-2-(4-fluorophenyl)-1-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) 1.20 6.54 -9.59 1 6 0 69 292.314 4 ↓

Analogs

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Popular Name: 6-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1R)-2-(4-fluorophenyl)-1-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) 1.20 6.54 -9.61 1 6 0 69 292.314 4 ↓

Analogs

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Popular Name: 6-[[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S)-2-(4-fluorophenyl)-1-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) 1.07 2.81 -9.21 3 6 0 91 264.26 4 ↓
Mid Mid (pH 6-8) 1.52 1.15 -39.24 2 6 -1 94 263.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R)-2-(4-fluorophenyl)-1-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) 1.07 2.82 -9.21 3 6 0 91 264.26 4 ↓
Mid Mid (pH 6-8) 1.52 1.15 -39.26 2 6 -1 94 263.252 4 ↓

Analogs

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Popular Name: 6-[[(2R)-2-amino-2-phenyl-ethyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(2R)-2-amino-2-phenyl-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) -1.98 3.14 -53.33 4 7 1 97 276.32 4 ↓
Hi High (pH 8-9.5) -1.98 2.79 -7.35 3 7 0 95 275.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) -1.98 3.14 -53.21 4 7 1 97 276.32 4 ↓
Hi High (pH 8-9.5) -1.98 2.71 -6.99 3 7 0 95 275.312 4 ↓

Parameters Provided:

ring.id = 179416
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 = 179416 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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