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Analogs

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Popular Name: N3-[(3R)-1,1-dioxothiolan-3-yl]-N3,2,5-trimethyl-pyrazole-3,4-diamine N3-[(3R)-1,1-dioxothiolan-3-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) -0.23 0.9 -39.16 3 6 1 82 259.355 2 ↓
Hi High (pH 8-9.5) -0.23 0.78 -15.4 2 6 0 81 258.347 2 ↓

Analogs

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Popular Name: N3-[(3S)-1,1-dioxothiolan-3-yl]-N3,2,5-trimethyl-pyrazole-3,4-diamine N3-[(3S)-1,1-dioxothiolan-3-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) -0.23 0.93 -40.06 3 6 1 82 259.355 2 ↓
Hi High (pH 8-9.5) -0.23 0.81 -14.71 2 6 0 81 258.347 2 ↓

Analogs

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Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[[(3R)-1,1-dioxothiolan-3-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) 0.07 2.75 -18.95 0 6 0 72 271.342 3 ↓

Analogs

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Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazole-4-carbaldehyde 5-[[(3S)-1,1-dioxothiolan-3-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) 0.07 2.75 -18.95 0 6 0 72 271.342 3 ↓

Analogs

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Popular Name: 5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazole-4-carboxylic 5-[[(3R)-1,1-dioxothiolan-3-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) -0.15 3.86 -52.68 1 7 0 97 287.341 3 ↓
Hi High (pH 8-9.5) -0.15 3.74 -60.66 0 7 -1 95 286.333 3 ↓

Analogs

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Popular Name: 5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazole-4-carboxylic 5-[[(3S)-1,1-dioxothiolan-3-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) -0.15 4 -53.12 1 7 0 97 287.341 3 ↓
Hi High (pH 8-9.5) -0.15 3.88 -60.03 0 7 -1 95 286.333 3 ↓

Analogs

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Popular Name: [5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[[(3R)-1,1-dioxothiolan-3-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) -0.38 0.38 -40.01 2 6 1 77 274.366 3 ↓
Hi High (pH 8-9.5) -0.38 0.25 -17.35 1 6 0 75 273.358 3 ↓

Analogs

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Popular Name: [5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazol-4-yl]methanol [5-[[(3S)-1,1-dioxothiolan-3-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) -0.38 0.38 -40.99 2 6 1 77 274.366 3 ↓
Hi High (pH 8-9.5) -0.38 0.25 -16.71 1 6 0 75 273.358 3 ↓

Analogs

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Popular Name: 4-(chloromethyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-pyrazol-3-amine 4-(chloromethyl)-N-[(3R)-1,1-dio…

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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) 0.86 4.31 -41.24 1 5 1 56 292.812 3 ↓
Mid Mid (pH 6-8) 0.86 4.18 -15.34 0 5 0 55 291.804 3 ↓

Analogs

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Popular Name: 4-(chloromethyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-pyrazol-3-amine 4-(chloromethyl)-N-[(3S)-1,1-dio…

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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) 0.86 4.34 -42.67 1 5 1 56 292.812 3 ↓
Mid Mid (pH 6-8) 0.86 4.2 -15.18 0 5 0 55 291.804 3 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-pyrazol-3-amine 4-(aminomethyl)-N-[(3R)-1,1-diox…

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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) -0.53 0.81 -58.79 3 6 1 83 273.382 3 ↓
Hi High (pH 8-9.5) -0.53 0.57 -15.56 2 6 0 81 272.374 3 ↓
Lo Low (pH 4.5-6) -0.53 0.95 -118.45 4 6 2 84 274.39 3 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-pyrazol-3-amine 4-(aminomethyl)-N-[(3S)-1,1-diox…

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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) -0.53 0.84 -62.09 3 6 1 83 273.382 3 ↓
Hi High (pH 8-9.5) -0.53 0.46 -14.9 2 6 0 81 272.374 3 ↓
Lo Low (pH 4.5-6) -0.53 0.97 -121.88 4 6 2 84 274.39 3 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-4-(methylaminomethyl)pyrazol-3-amine N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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 2.69 -53.34 2 6 1 72 287.409 4 ↓
Hi High (pH 8-9.5) -0.16 1.37 -14.33 1 6 0 67 286.401 4 ↓
Lo Low (pH 4.5-6) -0.16 2.82 -112.72 3 6 2 73 288.417 4 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-4-(methylaminomethyl)pyrazol-3-amine N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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 2.71 -56.57 2 6 1 72 287.409 4 ↓
Hi High (pH 8-9.5) -0.16 1.37 -14.19 1 6 0 67 286.401 4 ↓
Lo Low (pH 4.5-6) -0.16 2.85 -116.13 3 6 2 73 288.417 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-(ethylaminomethyl)-N,2,5-trimethyl-pyrazol-3-amine N-[(3R)-1,1-dioxothiolan-3-yl]-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) 0.22 3.49 -56.62 2 6 1 72 301.436 5 ↓
Hi High (pH 8-9.5) 0.22 2.35 -13.89 1 6 0 67 300.428 5 ↓
Lo Low (pH 4.5-6) 0.22 3.62 -116 3 6 2 73 302.444 5 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-(ethylaminomethyl)-N,2,5-trimethyl-pyrazol-3-amine N-[(3S)-1,1-dioxothiolan-3-yl]-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) 0.22 3.51 -52.14 2 6 1 72 301.436 5 ↓
Hi High (pH 8-9.5) 0.22 2.3 -13.15 1 6 0 67 300.428 5 ↓
Lo Low (pH 4.5-6) 0.22 3.65 -113.66 3 6 2 73 302.444 5 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-4-(propylaminomethyl)pyrazol-3-amine N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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) 0.72 4.24 -57.45 2 6 1 72 315.463 6 ↓
Hi High (pH 8-9.5) 0.72 3.11 -13.8 1 6 0 67 314.455 6 ↓
Lo Low (pH 4.5-6) 0.72 4.37 -118.09 3 6 2 73 316.471 6 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-4-(propylaminomethyl)pyrazol-3-amine N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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) 0.72 4.27 -53.02 2 6 1 72 315.463 6 ↓
Hi High (pH 8-9.5) 0.72 3.07 -13.09 1 6 0 67 314.455 6 ↓
Lo Low (pH 4.5-6) 0.72 4.4 -115.74 3 6 2 73 316.471 6 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(isopropylamino)methyl]-N,2,5-trimethyl-pyrazol-3-amine N-[(3R)-1,1-dioxothiolan-3-yl]-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) 0.51 4.07 -50.71 2 6 1 72 315.463 5 ↓
Hi High (pH 8-9.5) 0.51 2.86 -14.3 1 6 0 67 314.455 5 ↓
Lo Low (pH 4.5-6) 0.51 4.2 -111.79 3 6 2 73 316.471 5 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(isopropylamino)methyl]-N,2,5-trimethyl-pyrazol-3-amine N-[(3S)-1,1-dioxothiolan-3-yl]-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) 0.51 4.1 -54.03 2 6 1 72 315.463 5 ↓
Hi High (pH 8-9.5) 0.51 2.89 -13.62 1 6 0 67 314.455 5 ↓
Lo Low (pH 4.5-6) 0.51 4.23 -115.42 3 6 2 73 316.471 5 ↓

Analogs

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Popular Name: (E)-3-[5-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazol-4-yl]prop-2-enoic (E)-3-[5-[[(3R)-1,1-dioxothiolan…

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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) 0.07 3.32 -68.56 1 7 0 97 313.379 4 ↓
Hi High (pH 8-9.5) 0.07 3.2 -60.03 0 7 -1 95 312.371 4 ↓

Analogs

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Popular Name: (E)-3-[5-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1,3-dimethyl-pyrazol-4-yl]prop-2-enoic (E)-3-[5-[[(3S)-1,1-dioxothiolan…

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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) 0.07 3.33 -75.54 1 7 0 97 313.379 4 ↓
Hi High (pH 8-9.5) 0.07 3.21 -65.77 0 7 -1 95 312.371 4 ↓

Parameters Provided:

ring.id = 117329
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 = 117329 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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