UCSF
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Analogs

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Popular Name: 1-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-5-one 1-[2-(2,5-dimethoxyphenyl)-2-oxo…

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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) 3.87 13.85 -15.38 0 8 0 88 438.509 8 ↓

Analogs

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Popular Name: 4-butyl-1-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-[1,2,4]triazolo[4,5-a]quinazolin-5-one 4-butyl-1-[2-(2,5-dimethoxypheny…

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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) 4.43 14.63 -15.26 0 8 0 88 452.536 9 ↓

Analogs

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Popular Name: 1-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-4-isopentyl-[1,2,4]triazolo[4,5-a]quinazolin-5-one 1-[2-(2,5-dimethoxyphenyl)-2-oxo…

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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) 4.64 15.13 -15.12 0 8 0 88 466.563 9 ↓

Analogs

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Popular Name: 1-[2-(2,5-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-5-one 1-[2-(2,5-dimethoxyphenyl)-2-oxo…

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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) 4.93 15.4 -15.14 0 8 0 88 466.563 10 ↓

Analogs

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Popular Name: 1-[(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3 1-[(1S)-2-(3,4-dimethylphenyl)-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) 4.39 14.99 -13.51 0 7 0 79 450.564 8 ↓

Analogs

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Popular Name: 1-[(1R)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3 1-[(1R)-2-(3,4-dimethylphenyl)-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) 4.39 14.99 -13.56 0 7 0 79 450.564 8 ↓

Analogs

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Popular Name: 4-allyl-1-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-1-[[2-(4-chlorophenyl)-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) 4.27 14.22 -12.09 0 6 0 69 410.886 6 ↓

Analogs

3365151
3365151
3460093
3460093

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Popular Name: 4-allyl-1-[[2-(4-fluorophenyl)-2-keto-ethyl]thio]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-1-[[2-(4-fluorophenyl)-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) 3.76 3.55 -12.51 0 6 0 69 394.431 6 ↓

Analogs

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Popular Name: 4-allyl-1-[[2-(4-bromophenyl)-2-keto-ethyl]thio]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-1-[[2-(4-bromophenyl)-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) 4.40 2.06 -12.06 0 6 0 69 455.337 6 ↓

Analogs

5277477
5277477
5277607
5277607
9717172
9717172
9717173
9717173
12427287
12427287

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Popular Name: 4-allyl-1-[[2-(4-ethylphenyl)-2-keto-ethyl]thio]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-1-[[2-(4-ethylphenyl)-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) 4.51 3.29 -12.1 0 6 0 69 404.495 7 ↓

Parameters Provided:

ring.id = 132386
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 = 132386 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=132386&filter.purchasability=annotated

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