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Analogs

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Popular Name: [(3S)-3-(4-methyl-1,4-diazepan-1-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(4-methyl-1,4-diazepan-1…

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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) -1.10 0.05 -121.69 4 5 2 69 263.407 2 ↓
Hi High (pH 8-9.5) -1.10 -2.57 -10.13 2 5 0 67 261.391 2 ↓
Mid Mid (pH 6-8) -1.10 -1.86 -62.13 3 5 1 68 262.399 2 ↓

Analogs

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Popular Name: (3S)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carbonitrile (3S)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -0.71 -0.81 -56.14 2 5 1 78 244.34 1 ↓
Hi High (pH 8-9.5) -0.71 -2.15 -11.91 1 5 0 73 243.332 1 ↓

Analogs

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Popular Name: (3R)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carbonitrile (3R)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -0.71 -0.73 -56.76 2 5 1 78 244.34 1 ↓
Hi High (pH 8-9.5) -0.71 -2.09 -14.88 1 5 0 73 243.332 1 ↓

Analogs

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Popular Name: (3S)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carboxamide (3S)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -1.77 -3.72 -57.53 4 6 1 97 262.355 2 ↓
Hi High (pH 8-9.5) -1.77 -4.99 -11.78 3 6 0 93 261.347 2 ↓

Analogs

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Popular Name: (3R)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carboxamide (3R)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -1.77 -3.84 -61.08 4 6 1 97 262.355 2 ↓
Hi High (pH 8-9.5) -1.77 -5.24 -13.76 3 6 0 93 261.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carboxylic (3S)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -3.23 -0.06 -61.99 2 6 0 94 262.331 2 ↓
Hi High (pH 8-9.5) -3.23 -1.46 -42.43 1 6 -1 90 261.323 2 ↓
Hi High (pH 8-9.5) -3.23 0.41 -33.32 2 6 0 91 262.331 2 ↓

Analogs

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Popular Name: (3R)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolane-3-carboxylic (3R)-3-(1,4-diazepan-1-yl)-1,1-d…

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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) -3.23 -0.44 -66.38 2 6 0 94 262.331 2 ↓
Hi High (pH 8-9.5) -3.23 -1.8 -47.53 1 6 -1 90 261.323 2 ↓
Hi High (pH 8-9.5) -3.23 -0.15 -38.15 2 6 0 91 262.331 2 ↓

Analogs

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Popular Name: methyl 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) -0.64 -0.05 -59.42 2 6 1 80 277.366 3 ↓
Hi High (pH 8-9.5) -0.64 -1.28 -12.53 1 6 0 76 276.358 3 ↓

Analogs

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Popular Name: methyl 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) -0.64 -0.17 -56.06 2 6 1 80 277.366 3 ↓
Hi High (pH 8-9.5) -0.64 -1.55 -12.59 1 6 0 76 276.358 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.26 0.68 -57.05 2 6 1 80 291.393 4 ↓
Hi High (pH 8-9.5) -0.26 -0.7 -11.83 1 6 0 76 290.385 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.26 0.76 -56.02 2 6 1 80 291.393 4 ↓
Hi High (pH 8-9.5) -0.26 -0.62 -12.29 1 6 0 76 290.385 4 ↓

Analogs

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Popular Name: [(3S)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolan-3-yl]methanol [(3S)-3-(1,4-diazepan-1-yl)-1,1-…

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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) -1.13 -3.42 -53.63 3 5 1 74 249.356 2 ↓
Hi High (pH 8-9.5) -1.13 -3.07 -48.26 3 5 1 71 249.356 2 ↓
Hi High (pH 8-9.5) -1.13 -4.8 -11.49 2 5 0 70 248.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(1,4-diazepan-1-yl)-1,1-dioxo-thiolan-3-yl]methanol [(3R)-3-(1,4-diazepan-1-yl)-1,1-…

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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) -1.13 -3.43 -52.51 3 5 1 74 249.356 2 ↓
Hi High (pH 8-9.5) -1.13 -3.04 -48.42 3 5 1 71 249.356 2 ↓
Hi High (pH 8-9.5) -1.13 -4.78 -11.44 2 5 0 70 248.348 2 ↓

Parameters Provided:

ring.id = 30783
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 = 30783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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