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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 2-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepine-3-thi 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) 2.57 12.75 -34.65 1 4 1 27 329.493 3 ↓

Analogs

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Popular Name: 2-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepine-3-thi 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) 2.57 13.35 -34.09 1 4 1 27 329.493 3 ↓

Analogs

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Popular Name: 2-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]az 2-[[cyclopropyl-[(3-fluorophenyl…

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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) 2.63 13.67 -37.66 1 4 1 27 347.483 5 ↓
Hi High (pH 8-9.5) 2.63 11.18 -14.31 0 4 0 26 346.475 5 ↓

Analogs

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Popular Name: 2-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4, 2-[[(2R)-2-[(2-methoxyphenyl)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) 2.93 12.92 -35.54 1 5 1 36 373.546 5 ↓
Hi High (pH 8-9.5) 2.93 10.5 -15.55 0 5 0 35 372.538 5 ↓

Analogs

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Popular Name: 2-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]tria 2-[[(3-methoxy-4-methylsulfanyl-…

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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) 2.54 12.51 -45.35 1 5 1 36 379.575 6 ↓
Mid Mid (pH 6-8) 2.54 10.15 -15.7 0 5 0 35 378.567 6 ↓

Analogs

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Popular Name: 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]tr 2-[[4-[3-chloro-5-(trifluorometh…

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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 12.03 -40.08 1 6 1 43 447.938 4 ↓
Mid Mid (pH 6-8) 2.92 9.66 -11.8 0 6 0 42 446.93 4 ↓

Analogs

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Popular Name: 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazol 2-[[[(3R)-1,1-dioxothiolan-3-yl]…

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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) 1.54 7.28 -20.49 0 6 0 60 412.606 5 ↓

Analogs

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Popular Name: 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazol 2-[[[(3S)-1,1-dioxothiolan-3-yl]…

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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) 1.54 7.17 -19.12 0 6 0 60 412.606 5 ↓

Analogs

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Popular Name: 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]aze 2-[[4-(4-fluorophenyl)sulfonylpi…

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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) 1.69 7.49 -16.06 0 7 0 63 425.555 4 ↓

Analogs

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Popular Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin 2-[[4-(azepan-1-ylsulfonyl)piper…

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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) 1.41 7.79 -17.51 0 8 0 67 428.628 4 ↓

Analogs

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Popular Name: 2-[[4-(4-pyridyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione 2-[[4-(4-pyridyl)piperazin-1-yl]…

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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) 1.02 9.13 -40.94 1 6 1 43 345.496 3 ↓

Analogs

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Popular Name: 2-[[4-([1,2,4]triazolo[4,5-a]pyridin-3-yl)-1-piperidyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo 2-[[4-([1,2,4]triazolo[4,5-a]pyr…

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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) 1.65 14.12 -49.36 1 7 1 57 384.533 3 ↓
Hi High (pH 8-9.5) 1.65 11.84 -23.2 0 7 0 56 383.525 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a] 2-[[(2S)-2-(2,4-dimethoxyphenyl)…

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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) 2.75 11.84 -31.61 1 6 1 46 389.545 5 ↓

Analogs

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Popular Name: 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a] 2-[[(2R)-2-(2,4-dimethoxyphenyl)…

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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) 2.75 12.18 -33.25 1 6 1 46 389.545 5 ↓

Analogs

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Popular Name: N-benzyl-1-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidine-4-ca N-benzyl-1-[(3-thioxo-6,7,8,9-te…

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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) 2.00 12.75 -46.3 2 6 1 56 400.572 5 ↓
Hi High (pH 8-9.5) 2.00 10.36 -18.37 1 6 0 55 399.564 5 ↓

Analogs

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Popular Name: 2-[[4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4, 2-[[4-[(5-methylisoxazol-3-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) 0.96 9.33 -44.04 1 7 1 56 363.511 4 ↓
Mid Mid (pH 6-8) 0.96 7.04 -17.28 0 7 0 55 362.503 4 ↓
Mid Mid (pH 6-8) 0.96 9.32 -45.32 1 7 1 56 363.511 4 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[methyl-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)met N-(3-methoxypropyl)-2-[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) 0.58 7.91 -44.23 2 7 1 66 342.489 8 ↓
Mid Mid (pH 6-8) 0.58 5.49 -19.19 1 7 0 64 341.481 8 ↓

Analogs

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Popular Name: 2-[[methyl(propyl)amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione 2-[[methyl(propyl)amino]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) 1.60 10.25 -36.38 1 4 1 27 255.411 4 ↓
Hi High (pH 8-9.5) 1.60 7.77 -11.99 0 4 0 26 254.403 4 ↓

Analogs

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Popular Name: N-methyl-N-[1-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]-4-piperidyl N-methyl-N-[1-[(3-thioxo-6,7,8,9…

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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) 0.89 9 -47.2 1 7 1 65 388.583 5 ↓
Mid Mid (pH 6-8) 0.89 6.73 -17.8 0 7 0 63 387.575 5 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]-4-piperidyl] N-ethyl-N-[1-[(3-thioxo-6,7,8,9-…

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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) 0.89 9.13 -49.37 1 7 1 65 388.583 5 ↓
Mid Mid (pH 6-8) 0.89 6.76 -19.01 0 7 0 63 387.575 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[isopropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3- 2-[[isopropyl-[(1-methylpyrazol-…

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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) 1.17 10.73 -38.47 1 6 1 45 335.501 5 ↓
Mid Mid (pH 6-8) 1.17 9.34 -14.7 0 6 0 44 334.493 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4, 2-[[(2S)-2-[(2-methoxyphenyl)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) 2.93 12.97 -35.33 1 5 1 36 373.546 5 ↓
Hi High (pH 8-9.5) 2.93 10.71 -13.25 0 5 0 35 372.538 5 ↓

Analogs

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Popular Name: 2-thienyl-[4-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-1-y 2-thienyl-[4-[(3-thioxo-6,7,8,9-…

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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) 1.55 8.89 -17.2 0 6 0 46 377.539 3 ↓
Lo Low (pH 4.5-6) 1.55 11.22 -47.18 1 6 1 48 378.547 3 ↓

Parameters Provided:

ring.id = 123455
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 123455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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