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Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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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) 2.64 7.44 -51.44 3 5 1 67 325.845 5 ↓
Hi High (pH 8-9.5) 2.64 6.26 -8.27 2 5 0 63 324.837 5 ↓

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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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) 2.64 7.44 -52.33 3 5 1 67 325.845 5 ↓
Hi High (pH 8-9.5) 2.64 6.26 -8.88 2 5 0 63 324.837 5 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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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) 0.39 5.67 -57.11 4 5 1 78 311.818 4 ↓
Hi High (pH 8-9.5) 0.39 5.34 -9.55 3 5 0 77 310.81 4 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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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) 0.39 5.66 -58.13 4 5 1 78 311.818 4 ↓
Hi High (pH 8-9.5) 0.39 5.36 -8.53 3 5 0 77 310.81 4 ↓

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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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) 2.78 7.49 -52.5 3 5 1 67 370.296 5 ↓
Hi High (pH 8-9.5) 2.78 6.32 -8.39 2 5 0 63 369.288 5 ↓

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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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) 2.78 7.49 -51.57 3 5 1 67 370.296 5 ↓
Hi High (pH 8-9.5) 2.78 6.32 -9.15 2 5 0 63 369.288 5 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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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) 0.52 5.73 -58.35 4 5 1 78 356.269 4 ↓
Hi High (pH 8-9.5) 0.52 5.4 -9.25 3 5 0 77 355.261 4 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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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) 0.52 5.72 -57.22 4 5 1 78 356.269 4 ↓
Hi High (pH 8-9.5) 0.52 5.42 -8.39 3 5 0 77 355.261 4 ↓

Analogs

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Popular Name: 3-(3-amino-4-methyl-phenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-(3-amino-4-methyl-phenyl)sulfa…

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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) 1.78 5.11 -9.15 3 5 0 77 262.338 3 ↓

Analogs

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Popular Name: 4-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic 4-chloro-2-[(4-cyclopropyl-5-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) 2.10 7.15 -46.11 1 6 -1 91 310.742 4 ↓

Analogs

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Popular Name: 4-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 4-chloro-2-[(4-cyclopropyl-5-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) 0.91 4.41 -40.52 5 6 1 102 310.79 4 ↓

Analogs

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Popular Name: 4-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-benzamidine 4-chloro-2-[(4-cyclopropyl-5-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) 0.84 3.34 -12.48 4 7 0 109 325.781 4 ↓

Analogs

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Popular Name: 4-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile 4-chloro-2-[(4-cyclopropyl-5-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) 2.28 7.24 -11.61 1 5 0 74 292.751 3 ↓

Analogs

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Popular Name: 3-chloro-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile 3-chloro-4-[(4-cyclopropyl-5-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) 2.28 7.28 -11.93 1 5 0 74 292.751 3 ↓

Analogs

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Popular Name: 3-chloro-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 3-chloro-4-[(4-cyclopropyl-5-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) 0.91 4.77 -45.61 5 6 1 102 310.79 4 ↓

Analogs

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Popular Name: 3-chloro-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-benzamidine 3-chloro-4-[(4-cyclopropyl-5-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) 0.84 3.55 -13.94 4 7 0 109 325.781 4 ↓

Analogs

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Popular Name: 3-chloro-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic 3-chloro-4-[(4-cyclopropyl-5-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) 2.44 7.44 -47.48 1 6 -1 91 310.742 4 ↓

Analogs

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Popular Name: 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluoro-benzoic 4-[(4-cyclopropyl-5-oxo-1H-1,2,4…

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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) 2.02 7.08 -42.13 1 6 -1 91 312.277 4 ↓

Analogs

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Popular Name: 4-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic 4-amino-2-[(4-cyclopropyl-5-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) 0.50 4.51 -53.84 3 7 -1 117 291.312 4 ↓

Parameters Provided:

ring.id = 5114
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 = 5114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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