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Analogs

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Popular Name: 1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazol-4-amine 1,3-dimethyl-5-(1,4-thiazepan-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) 0.90 4.7 -5.07 2 4 0 47 226.349 1 ↓
Mid Mid (pH 6-8) 0.90 4.83 -26.26 3 4 1 48 227.357 1 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazole-4-carbaldehyde 1,3-dimethyl-5-(1,4-thiazepan-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) 1.21 6.16 -8.13 0 4 0 38 239.344 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol [1,3-dimethyl-5-(1,4-thiazepan-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) 0.76 3.83 -6.86 1 4 0 41 241.36 2 ↓
Mid Mid (pH 6-8) 0.76 3.97 -27.69 2 4 1 43 242.368 2 ↓

Analogs

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Popular Name: 4-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-1,4-thiazepane 4-[4-(chloromethyl)-2,5-dimethyl…

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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 7.51 -5.07 0 3 0 21 259.806 2 ↓
Lo Low (pH 4.5-6) 2.00 7.64 -28.4 1 3 1 22 260.814 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanamine [1,3-dimethyl-5-(1,4-thiazepan-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) 0.60 4.28 -47.18 3 4 1 49 241.384 2 ↓
Hi High (pH 8-9.5) 0.60 4.22 -5.2 2 4 0 47 240.376 2 ↓

Analogs

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Popular Name: 1-[1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]-N-methyl-methanamine 1-[1,3-dimethyl-5-(1,4-thiazepan…

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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) 0.98 6.15 -41.73 2 4 1 38 255.411 3 ↓
Hi High (pH 8-9.5) 0.98 5.54 -4.8 1 4 0 33 254.403 3 ↓

Analogs

48896238
48896238

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1,3-dimethyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methyl]ethanamine N-[[1,3-dimethyl-5-(1,4-thiazepa…

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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) 1.36 6.93 -40.43 2 4 1 38 269.438 4 ↓
Hi High (pH 8-9.5) 1.36 5.56 -4.17 1 4 0 33 268.43 4 ↓

Parameters Provided:

ring.id = 618580
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 = 618580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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