UCSF
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Analogs

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Popular Name: 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzoic 2-(5,7-dimethyl-[1,2,4]triazolo[…

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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) 2.14 9.94 -70.39 0 6 -1 83 267.268 2 ↓

Analogs

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Popular Name: 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzoic 2-([1,2,4]triazolo[4,3-a]pyrimid…

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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) 1.48 9.34 -74.12 0 6 -1 83 239.214 2 ↓

Analogs

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Popular Name: 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-5-nitro-aniline 2-(5,7-dimethyl-[1,2,4]triazolo[…

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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) 1.99 7.7 -17.77 2 8 0 115 284.279 2 ↓

Analogs

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Popular Name: 5-nitro-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 5-nitro-2-([1,2,4]triazolo[4,3-a…

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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) 1.33 7.05 -19.33 2 8 0 115 256.225 2 ↓

Analogs

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Popular Name: 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-4-iodo-aniline 2-(5,7-dimethyl-[1,2,4]triazolo[…

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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) 3.11 8.81 -14.9 2 5 0 69 365.178 1 ↓

Analogs

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Popular Name: 4-iodo-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 4-iodo-2-([1,2,4]triazolo[4,3-a]…

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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) 2.45 8.12 -14.93 2 5 0 69 337.124 1 ↓

Analogs

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Popular Name: 2,4-dibromo-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2,4-dibromo-6-(5,7-dimethyl-[1,2…

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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) 3.58 9.03 -13.62 2 5 0 69 397.074 1 ↓

Analogs

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Popular Name: 2,4-dibromo-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2,4-dibromo-6-([1,2,4]triazolo[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) 2.92 8.34 -14.06 2 5 0 69 369.02 1 ↓

Analogs

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Popular Name: 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-4,6-dimethyl-aniline 2-(5,7-dimethyl-[1,2,4]triazolo[…

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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) 2.86 9.16 -16.4 2 5 0 69 267.336 1 ↓

Analogs

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Popular Name: 2,4-dimethyl-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2,4-dimethyl-6-([1,2,4]triazolo[…

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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) 2.19 8.46 -16.49 2 5 0 69 239.282 1 ↓

Analogs

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Popular Name: 2-bromo-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2-bromo-6-(5,7-dimethyl-[1,2,4]t…

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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) 2.82 8.42 -16.36 2 5 0 69 318.178 1 ↓

Analogs

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Popular Name: 2-bromo-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2-bromo-6-([1,2,4]triazolo[4,3-a…

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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) 2.15 7.73 -16.82 2 5 0 69 290.124 1 ↓

Analogs

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Popular Name: 4-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-fluoro-aniline 4-(5,7-dimethyl-[1,2,4]triazolo[…

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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) 2.19 7.8 -20 2 5 0 69 257.272 1 ↓

Analogs

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Popular Name: 2-fluoro-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline 2-fluoro-4-([1,2,4]triazolo[4,3-…

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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) 1.53 6.85 -21.27 2 5 0 69 229.218 1 ↓

Analogs

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Popular Name: [3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanamine [3-(5,7-dimethyl-[1,2,4]triazolo…

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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) 1.78 7.85 -60.05 3 5 1 71 254.317 2 ↓
Hi High (pH 8-9.5) 1.78 7.45 -18.23 2 5 0 69 253.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanamine [3-([1,2,4]triazolo[4,3-a]pyrimi…

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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) 1.12 6.9 -59.99 3 5 1 71 226.263 2 ↓
Hi High (pH 8-9.5) 1.12 6.5 -18.69 2 5 0 69 225.255 2 ↓

Parameters Provided:

ring.id = 80519
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 = 80519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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