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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-allyl-2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-2-[[[(1R)-indan-1-yl]-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) 3.44 17.55 -39.83 1 6 1 49 418.546 5 ↓

Analogs

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Popular Name: 4-allyl-2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-allyl-2-[[[(1S)-indan-1-yl]-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) 3.44 17.5 -39.63 1 6 1 49 418.546 5 ↓

Analogs

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Popular Name: 2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-4-(p-tolyl)-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-o 2-[[[(1R)-indan-1-yl]-methyl-ami…

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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) 4.52 19.4 -37.46 1 6 1 49 468.606 4 ↓

Analogs

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Popular Name: 2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-4-(p-tolyl)-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-o 2-[[[(1S)-indan-1-yl]-methyl-ami…

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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) 4.52 19.78 -39.01 1 6 1 49 468.606 4 ↓

Analogs

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Popular Name: 2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-4-propyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 2-[[[(1R)-indan-1-yl]-methyl-ami…

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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) 3.68 17.07 -37.1 1 6 1 49 420.562 5 ↓

Analogs

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Popular Name: 2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-4-propyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 2-[[[(1S)-indan-1-yl]-methyl-ami…

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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) 3.68 17.7 -39.03 1 6 1 49 420.562 5 ↓

Analogs

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Popular Name: 2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-4-isopentyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-o 2-[[[(1R)-indan-1-yl]-methyl-ami…

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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) 4.45 19.03 -39.57 1 6 1 49 448.616 6 ↓

Analogs

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Popular Name: 2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-4-isopentyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-o 2-[[[(1S)-indan-1-yl]-methyl-ami…

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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) 4.45 18.97 -39.16 1 6 1 49 448.616 6 ↓

Analogs

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Popular Name: 2-[(4-isopentyl-5-oxo-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2-methoxyethyl)amino]-N 2-[(4-isopentyl-5-oxo-1-thioxo-[…

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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) 1.50 14.2 -39.63 1 9 1 78 461.612 10 ↓
Mid Mid (pH 6-8) 1.50 12.39 -16.29 0 9 0 77 460.604 10 ↓

Analogs

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Popular Name: 2-[[[1-(3-bromophenyl)cyclobutyl]amino]methyl]-4-propyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5- 2-[[[1-(3-bromophenyl)cyclobutyl…

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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) 4.70 16.44 -41.02 2 6 1 61 499.458 6 ↓
Hi High (pH 8-9.5) 4.70 14.86 -10.78 1 6 0 56 498.45 6 ↓

Analogs

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Popular Name: 4-methyl-2-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quina 4-methyl-2-[[4-(2-methylfuran-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) 0.57 11.49 -15.01 0 9 0 81 438.513 3 ↓
Lo Low (pH 4.5-6) 0.57 13.85 -48.94 1 9 1 82 439.521 3 ↓

Analogs

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Popular Name: 3-[isobutyl-[[4-(3-methoxypropyl)-5-oxo-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]methyl]amino] 3-[isobutyl-[[4-(3-methoxypropyl…

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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) 1.79 15.19 -55.25 1 8 1 82 429.57 10 ↓
Mid Mid (pH 6-8) 1.79 13.13 -14.67 0 8 0 81 428.562 10 ↓

Analogs

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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) 1.32 11.69 -12.82 0 10 0 100 431.474 10 ↓

Analogs

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Popular Name: 4-allyl-2-[[methyl-[[4-(1-piperidyl)phenyl]methyl]amino]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quina 4-allyl-2-[[methyl-[[4-(1-piperi…

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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) 4.01 17.92 -44.06 1 7 1 52 475.642 7 ↓

Analogs

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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) 2.56 14.67 -14.81 0 10 0 100 481.534 9 ↓

Analogs

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Popular Name: 2-[[4-(2-hydroxypyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]-4-propyl-1-thioxo-[1,2,4]triazolo[4,3 2-[[4-(2-hydroxypyridine-3-carbo…

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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) 0.93 14.62 -54.45 2 10 1 102 494.601 5 ↓
Mid Mid (pH 6-8) 0.93 12.74 -30.18 1 10 0 101 493.593 5 ↓

Analogs

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Popular Name: 2-[(4-butyl-5-oxo-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-propyl-amino]acetonitrile 2-[(4-butyl-5-oxo-1-thioxo-[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) 3.06 13.23 -12.05 0 7 0 71 384.509 8 ↓

Analogs

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Popular Name: 2-[(5-oxo-4-pentyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-propyl-amino]acetonitrile 2-[(5-oxo-4-pentyl-1-thioxo-[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) 3.56 14.01 -11.96 0 7 0 71 398.536 9 ↓

Analogs

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Popular Name: 4-butyl-2-[[methyl(propyl)amino]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-butyl-2-[[methyl(propyl)amino]…

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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) 3.27 15.37 -39.9 1 6 1 49 360.507 7 ↓
Hi High (pH 8-9.5) 3.27 12.86 -8.8 0 6 0 47 359.499 7 ↓

Analogs

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Popular Name: 4-(3-methoxypropyl)-2-[[methyl(propyl)amino]methyl]-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-(3-methoxypropyl)-2-[[methyl(p…

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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) 2.09 13.66 -41.17 1 7 1 58 376.506 8 ↓
Hi High (pH 8-9.5) 2.09 11.18 -10.66 0 7 0 57 375.498 8 ↓

Analogs

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Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 2-[[cyclopropylmethyl(ethyl)amin…

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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) 2.20 14.03 -36.74 1 6 1 49 344.464 5 ↓
Hi High (pH 8-9.5) 2.20 12.04 -9.06 0 6 0 47 343.456 5 ↓

Analogs

42095430
42095430

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Popular Name: 2-[[(3R)-3-ethyl-1-piperidyl]methyl]-4-methyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 2-[[(3R)-3-ethyl-1-piperidyl]met…

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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) 2.61 14.31 -38.7 1 6 1 49 358.491 3 ↓

Analogs

42095429
42095429

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Popular Name: 2-[[(3S)-3-ethyl-1-piperidyl]methyl]-4-methyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one 2-[[(3S)-3-ethyl-1-piperidyl]met…

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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) 2.61 14.62 -39.04 1 6 1 49 358.491 3 ↓

Parameters Provided:

ring.id = 123461
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 123461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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