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Analogs

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Popular Name: (1S,6R)-6-(5-methyl-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(5-methyl-1,3-benzothi…

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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) 3.04 9.1 -57.6 0 3 -1 53 272.349 2 ↓

Analogs

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Popular Name: (1S,6S)-6-(5-methyl-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(5-methyl-1,3-benzothi…

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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) 3.04 8.85 -53.86 0 3 -1 53 272.349 2 ↓

Analogs

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Popular Name: (1R,6R)-6-(5-methyl-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(5-methyl-1,3-benzothi…

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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) 3.04 8.94 -57.32 0 3 -1 53 272.349 2 ↓

Analogs

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Popular Name: (1R,6S)-6-(5-methyl-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(5-methyl-1,3-benzothi…

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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) 3.04 8.67 -47.95 0 3 -1 53 272.349 2 ↓

Analogs

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Popular Name: (1S,6R)-6-(5-fluoro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(5-fluoro-1,3-benzothi…

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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 8.51 -55.89 0 3 -1 53 276.312 2 ↓

Analogs

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Popular Name: (1S,6S)-6-(5-fluoro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(5-fluoro-1,3-benzothi…

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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 8.26 -50.35 0 3 -1 53 276.312 2 ↓

Analogs

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Popular Name: (1R,6R)-6-(5-fluoro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(5-fluoro-1,3-benzothi…

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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 8.35 -53.68 0 3 -1 53 276.312 2 ↓

Analogs

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Popular Name: (1R,6S)-6-(5-fluoro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(5-fluoro-1,3-benzothi…

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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 8.09 -43.03 0 3 -1 53 276.312 2 ↓

Analogs

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Popular Name: (1S,6R)-6-(5-bromo-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(5-bromo-1,3-benzothia…

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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) 3.40 9.04 -54.62 0 3 -1 53 337.218 2 ↓

Analogs

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Popular Name: (1S,6S)-6-(5-bromo-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(5-bromo-1,3-benzothia…

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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) 3.40 8.79 -49.92 0 3 -1 53 337.218 2 ↓

Analogs

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Popular Name: (1R,6R)-6-(5-bromo-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(5-bromo-1,3-benzothia…

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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) 3.40 8.89 -53.18 0 3 -1 53 337.218 2 ↓

Analogs

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Popular Name: (1R,6S)-6-(5-bromo-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(5-bromo-1,3-benzothia…

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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) 3.40 8.62 -43.09 0 3 -1 53 337.218 2 ↓

Analogs

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Popular Name: (1S,6R)-6-(7-chloro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(7-chloro-1,3-benzothi…

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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) 3.24 9.3 -50.51 0 3 -1 53 292.767 2 ↓

Analogs

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Popular Name: (1S,6S)-6-(7-chloro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(7-chloro-1,3-benzothi…

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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) 3.24 8.6 -49.59 0 3 -1 53 292.767 2 ↓

Analogs

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Popular Name: (1R,6R)-6-(7-chloro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(7-chloro-1,3-benzothi…

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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) 3.24 8.81 -53.04 0 3 -1 53 292.767 2 ↓

Analogs

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Popular Name: (1R,6S)-6-(7-chloro-1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(7-chloro-1,3-benzothi…

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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) 3.24 8.97 -53.19 0 3 -1 53 292.767 2 ↓

Analogs

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Popular Name: (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)-2,2-dimethyl-propyl]cyclohex-3-ene-1-carboxam (1R,6S)-6-(1,3-benzothiazol-2-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) 3.66 10.31 -41.12 2 4 1 46 372.558 6 ↓

Analogs

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Popular Name: (1S,6S)-6-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)-2,2-dimethyl-propyl]cyclohex-3-ene-1-carboxam (1S,6S)-6-(1,3-benzothiazol-2-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) 3.66 10.25 -43.18 2 4 1 46 372.558 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)-2,2-dimethyl-propyl]cyclohex-3-ene-1-carboxam (1R,6R)-6-(1,3-benzothiazol-2-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) 3.66 10.25 -43.14 2 4 1 46 372.558 6 ↓

Parameters Provided:

ring.id = 172817
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 = 172817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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