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Analogs

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Popular Name: (1R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-thienyl)ethane-1,2-diamine (1R)-N-[(3R)-1,1-dioxothiolan-3-…

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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) -0.16 -0.38 -60.76 3 4 1 65 275.419 4 ↓

Analogs

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Popular Name: (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-thienyl)ethane-1,2-diamine (1R)-N-[(3S)-1,1-dioxothiolan-3-…

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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) -0.16 -0.09 -66.16 3 4 1 65 275.419 4 ↓

Analogs

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Popular Name: (3R,4S)-1,1-dioxo-4-[[(1S)-1-(3-thienyl)ethyl]amino]thiolan-3-ol (3R,4S)-1,1-dioxo-4-[[(1S)-1-(3-…

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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) 0.25 -1.27 -11.91 2 4 0 66 261.368 3 ↓
Mid Mid (pH 6-8) 0.25 -0.14 -51.36 3 4 1 71 262.376 3 ↓

Analogs

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Popular Name: (3R,4S)-1,1-dioxo-4-[[(1R)-1-(3-thienyl)ethyl]amino]thiolan-3-ol (3R,4S)-1,1-dioxo-4-[[(1R)-1-(3-…

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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) 0.25 -1.07 -12.54 2 4 0 66 261.368 3 ↓
Mid Mid (pH 6-8) 0.25 -0.1 -52.23 3 4 1 71 262.376 3 ↓

Analogs

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Popular Name: (3R,4R)-1,1-dioxo-4-[[(1S)-1-(3-thienyl)ethyl]amino]thiolan-3-ol (3R,4R)-1,1-dioxo-4-[[(1S)-1-(3-…

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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) 0.25 -1.7 -13.03 2 4 0 66 261.368 3 ↓
Mid Mid (pH 6-8) 0.25 -0.7 -55.53 3 4 1 71 262.376 3 ↓

Analogs

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Popular Name: (3R,4R)-1,1-dioxo-4-[[(1R)-1-(3-thienyl)ethyl]amino]thiolan-3-ol (3R,4R)-1,1-dioxo-4-[[(1R)-1-(3-…

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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) 0.25 -1.77 -14.25 2 4 0 66 261.368 3 ↓
Mid Mid (pH 6-8) 0.25 -0.74 -57.53 3 4 1 71 262.376 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(3-thienylmethyl)thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-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) -0.28 -0.08 -61.12 3 4 1 65 275.419 4 ↓
Hi High (pH 8-9.5) -0.28 -0.78 -11.84 2 4 0 63 274.411 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(3-thienylmethyl)thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-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) -0.28 -0.09 -64.95 3 4 1 65 275.419 4 ↓
Hi High (pH 8-9.5) -0.28 -0.42 -11.7 2 4 0 63 274.411 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(5-bromo-3-thienyl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-[(5-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) 0.66 0.64 -62.19 3 4 1 65 354.315 4 ↓
Hi High (pH 8-9.5) 0.66 -0.06 -12.13 2 4 0 63 353.307 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-[(5-bromo-3-thienyl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-[(5-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) 0.66 0.64 -64.83 3 4 1 65 354.315 4 ↓
Hi High (pH 8-9.5) 0.66 0.3 -12.08 2 4 0 63 353.307 4 ↓

Parameters Provided:

ring.id = 117439
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 = 117439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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