UCSF
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Analogs

12633349
12633349
12633352
12633352

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Popular Name: 2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1R)-1-meth 2-[[4-[(2-methoxyphenyl)methyl]-…

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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) 5.29 16.46 -14.38 1 8 0 91 493.633 11 ↓

Analogs

20864375
20864375
8746886
8746886
8746887
8746887
12633349
12633349

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Popular Name: 2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-[(1S)-1-meth 2-[[4-[(2-methoxyphenyl)methyl]-…

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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) 5.29 15.62 -14.1 1 8 0 91 493.633 11 ↓

Analogs

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Popular Name: N-ethyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(2-m N-ethyl-2-[[4-[(2-methoxyphenyl)…

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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) 4.32 15.9 -13.68 0 8 0 82 477.59 9 ↓

Analogs

20892382
20892382

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Popular Name: methyl methyl

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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) 3.63 13.93 -12.08 0 8 0 88 424.482 7 ↓

Analogs

20892378
20892378

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Popular Name: methyl methyl

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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) 3.63 13.93 -12.15 0 8 0 88 424.482 7 ↓

Analogs

20896790
20896790
28854571
28854571
28854572
28854572

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Popular Name: (2R)-N-(ethylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl] (2R)-N-(ethylcarbamoyl)-2-[[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) 2.90 13.28 -26.41 2 10 0 120 480.55 7 ↓

Analogs

28854571
28854571
28854572
28854572
20896787
20896787

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Popular Name: (2S)-N-(ethylcarbamoyl)-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl] (2S)-N-(ethylcarbamoyl)-2-[[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) 2.90 12.44 -26.28 2 10 0 120 480.55 7 ↓

Analogs

21745171
21745171
3473482
3473482

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Popular Name: 1-butylsulfanyl-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-butylsulfanyl-4-[(2-methoxyphe…

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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) 4.84 14.72 -11.48 0 6 0 61 394.5 7 ↓

Analogs

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Popular Name: (2S)-N-tert-butyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfan (2S)-N-tert-butyl-2-[[4-[(2-meth…

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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) 4.06 14.34 -13.68 1 8 0 91 465.579 7 ↓

Analogs

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Popular Name: (2R)-N-tert-butyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfan (2R)-N-tert-butyl-2-[[4-[(2-meth…

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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) 4.06 13.49 -13.26 1 8 0 91 465.579 7 ↓

Analogs

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Popular Name: (2S)-N-isobutyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl (2S)-N-isobutyl-2-[[4-[(2-methox…

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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) 4.00 14.56 -13.75 1 8 0 91 465.579 8 ↓

Analogs

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Popular Name: (2R)-N-isobutyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl (2R)-N-isobutyl-2-[[4-[(2-methox…

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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) 4.00 14.55 -13.75 1 8 0 91 465.579 8 ↓

Analogs

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Popular Name: (2S)-N,N-diisopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sul (2S)-N,N-diisopropyl-2-[[4-[(2-m…

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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) 4.46 17.04 -12.87 0 8 0 82 493.633 8 ↓

Analogs

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Popular Name: (2R)-N,N-diisopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sul (2R)-N,N-diisopropyl-2-[[4-[(2-m…

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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) 4.46 17.08 -12.88 0 8 0 82 493.633 8 ↓

Analogs

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Popular Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)propanoic 3-(4-benzyl-5-oxo-[1,2,4]triazol…

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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) 2.28 13.56 -45.57 0 7 -1 92 347.354 5 ↓

Analogs

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Popular Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(1R)-1-methylpropyl]propanamide 3-(4-benzyl-5-oxo-[1,2,4]triazol…

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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) 3.35 13.8 -13.9 1 7 0 81 403.486 7 ↓

Analogs

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Popular Name: 3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(1S)-1-methylpropyl]propanamide 3-(4-benzyl-5-oxo-[1,2,4]triazol…

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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) 3.35 13.8 -13.87 1 7 0 81 403.486 7 ↓

Parameters Provided:

ring.id = 45487
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 = 45487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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