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Analogs

42778920
42778920

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Popular Name: 2-[[5-(4-isopropylpiperazin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-isopropylpiperazin-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) 0.61 10.1 -69.68 1 7 0 79 299.4 5 ↓
Mid Mid (pH 6-8) 0.61 7.95 -45.82 0 7 -1 77 298.392 5 ↓

Analogs

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Popular Name: 2-[[4-ethyl-5-(4-isopropylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-(4-isopropylpipera…

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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) 0.99 10.97 -70.22 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 0.99 8.81 -46.07 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[4-isopropyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-isopropyl-5-(4-methylpiper…

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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) 0.68 10.16 -75.5 1 7 0 79 299.4 5 ↓
Mid Mid (pH 6-8) 0.68 7.79 -47.14 0 7 -1 77 298.392 5 ↓

Analogs

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Popular Name: 2-[[5-(4-methylpiperazin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-methylpiperazin-1-yl)-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) 0.82 10.56 -74.46 1 7 0 79 299.4 6 ↓
Mid Mid (pH 6-8) 0.82 8.19 -45.99 0 7 -1 77 298.392 6 ↓

Analogs

42778920
42778920

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-methyl-5-(4-methylpiperazi…

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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) -0.06 8.93 -73.61 1 7 0 79 271.346 4 ↓
Mid Mid (pH 6-8) -0.06 6.56 -46 0 7 -1 77 270.338 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-(4-methylpiperazin…

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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) 0.31 9.81 -74.16 1 7 0 79 285.373 5 ↓
Mid Mid (pH 6-8) 0.31 7.44 -46.23 0 7 -1 77 284.365 5 ↓

Analogs

42778920
42778920

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-methyl-5-(4-propylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-methyl-5-(4-propylpiperazi…

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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) 0.82 10.34 -72.27 1 7 0 79 299.4 6 ↓
Mid Mid (pH 6-8) 0.82 8.13 -45.7 0 7 -1 77 298.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-(4-propylpiperazin…

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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) 1.19 11.22 -72.88 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 1.19 9 -45.88 0 7 -1 77 312.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-ethylpiperazin-1-yl)-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-ethylpiperazin-1-yl)-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) 1.05 10.83 -73.55 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 1.05 8.61 -47 0 7 -1 77 312.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-ethylpiperazin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-ethylpiperazin-1-yl)-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) 1.19 11.22 -72.52 1 7 0 79 313.427 7 ↓
Mid Mid (pH 6-8) 1.19 8.99 -45.83 0 7 -1 77 312.419 7 ↓

Analogs

42778920
42778920

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(4-ethylpiperazin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-ethylpiperazin-1-yl)-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) 0.31 9.6 -71.74 1 7 0 79 285.373 5 ↓
Mid Mid (pH 6-8) 0.31 7.38 -45.84 0 7 -1 77 284.365 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-ethylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-(4-ethylpiperazin-…

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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) 0.69 10.47 -72.33 1 7 0 79 299.4 6 ↓
Mid Mid (pH 6-8) 0.69 8.24 -46.08 0 7 -1 77 298.392 6 ↓

Analogs

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Popular Name: 2-[[4-methyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-methyl-5-[4-[(1R)-1-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) 1.15 10.68 -69.62 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 1.15 8.91 -45.47 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[4-methyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-methyl-5-[4-[(1S)-1-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) 1.15 10.68 -69.75 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 1.15 8.86 -45.47 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[5-(4-isobutylpiperazin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-isobutylpiperazin-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) 1.06 11.02 -71.28 1 7 0 79 313.427 6 ↓
Mid Mid (pH 6-8) 1.06 9.09 -45.52 0 7 -1 77 312.419 6 ↓

Analogs

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Popular Name: 2-[[5-(4-tert-butylpiperazin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(4-tert-butylpiperazin-1-y…

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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 10.31 -68.73 1 7 0 79 313.427 5 ↓
Mid Mid (pH 6-8) 1.12 8.24 -45.72 0 7 -1 77 312.419 5 ↓

Parameters Provided:

ring.id = 114773
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 = 114773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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