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Analogs

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Popular Name: 4-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-1,2,4-triazole-3-thiol 4-[(1R)-1-(2,4-dimethylthiazol-5…

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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) 1.24 6.9 -44.26 0 4 -1 44 239.349 2 ↓
Mid Mid (pH 6-8) 0.51 6.62 -12.32 1 4 0 47 240.357 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-1,2,4-triazole-3-thiol 4-[(1S)-1-(2,4-dimethylthiazol-5…

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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) 1.24 6.89 -44.2 0 4 -1 44 239.349 2 ↓
Mid Mid (pH 6-8) 0.51 6.62 -12.42 1 4 0 47 240.357 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2,4-dimethylthiazol-5…

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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) 2.40 8.21 -42.3 0 4 -1 44 281.43 4 ↓
Lo Low (pH 4.5-6) 1.67 8.38 -12.87 1 4 0 47 282.438 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2,4-dimethylthiazol-5…

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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) 2.40 8.27 -42.02 0 4 -1 44 281.43 4 ↓
Lo Low (pH 4.5-6) 1.67 8.39 -12.8 1 4 0 47 282.438 4 ↓

Analogs

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Popular Name: 4-[(2-methylthiazol-5-yl)methyl]-1,2,4-triazole-3-thiol 4-[(2-methylthiazol-5-yl)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) 0.65 6.18 -45.01 0 4 -1 44 211.295 2 ↓
Mid Mid (pH 6-8) -0.07 6.08 -16.26 1 4 0 47 212.303 2 ↓

Analogs

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Popular Name: 4-[(2-methylthiazol-5-yl)methyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(2-methylthiazol-5-yl)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) 1.82 7.35 -48.17 0 4 -1 44 253.376 4 ↓
Lo Low (pH 4.5-6) 1.09 7.45 -14.16 1 4 0 47 254.384 4 ↓

Analogs

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

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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 8.21 -47.35 0 6 -1 84 297.385 5 ↓

Analogs

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

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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 8.21 -47.31 0 6 -1 84 297.385 5 ↓

Analogs

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

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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) 0.78 8.1 -51.57 0 6 -1 84 311.412 5 ↓

Analogs

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

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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) 0.78 8.1 -51.58 0 6 -1 84 311.412 5 ↓

Analogs

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

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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) 1.35 8.64 -51.17 0 6 -1 84 325.439 6 ↓

Analogs

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

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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) 1.35 8.7 -51.04 0 6 -1 84 325.439 6 ↓

Analogs

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Popular Name: 2-[[4-[(2-methylthiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(2-methylthiazol-5-yl)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) 0.10 7.48 -50.29 0 6 -1 84 269.331 5 ↓

Analogs

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

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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) 0.19 7.28 -51.92 0 6 -1 84 283.358 5 ↓

Analogs

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

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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) 0.76 7.88 -51.34 0 6 -1 84 297.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(2-methylthiazol-5-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(2-methylthiazol-5-yl)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) 1.26 8.66 -50.84 0 6 -1 84 311.412 7 ↓

Analogs

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

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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) 1.25 8.32 -49.85 0 6 -1 84 311.412 6 ↓

Parameters Provided:

ring.id = 580801
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 = 580801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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