UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20900794
20900794
20901094
20901094
20901096
20901096
9286782
9286782

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Popular Name: 4-methyl-1,1-dioxo-5-(p-tolyl)-N-sec-butyl-isothiazol-3-amine 4-methyl-1,1-dioxo-5-(p-tolyl)-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) 3.31 5.48 -22.48 1 4 0 59 292.404 4 ↓

Analogs

20901094
20901094
20901096
20901096
20900792
20900792

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Popular Name: 4-methyl-1,1-dioxo-5-(p-tolyl)-N-sec-butyl-isothiazol-3-amine 4-methyl-1,1-dioxo-5-(p-tolyl)-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) 3.31 5.48 -22.47 1 4 0 59 292.404 4 ↓

Analogs

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Popular Name: N',N'-dimethyl-N-[4-methyl-1,1-dioxo-5-(p-tolyl)isothiazol-3-yl]ethane-1,2-diamine N',N'-dimethyl-N-[4-methyl-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) 2.13 4.59 -44.53 1 5 0 65 307.419 5 ↓
Hi High (pH 8-9.5) 2.13 2.89 -17.81 1 5 0 62 307.419 5 ↓
Mid Mid (pH 6-8) 2.13 5.43 -60.71 2 5 1 63 308.427 5 ↓

Analogs

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Popular Name: N'-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-isothiazol-3-yl]-N,N-diethyl-propane-1,3-diamine N'-[5-(3,4-dimethylphenyl)-4-met…

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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) 3.53 7.69 -63.75 2 5 1 63 364.535 8 ↓
Hi High (pH 8-9.5) 3.53 6.71 -53.38 1 5 0 65 363.527 8 ↓

Analogs

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Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-N-propyl-isothiazol-3-amine 5-(3,4-dimethylphenyl)-4-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) 3.35 5.3 -20.16 1 4 0 59 292.404 4 ↓

Analogs

20900890
20900890
20900892
20900892

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Popular Name: N'-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-isothiazol-3-yl]-N,N-diethyl-ethane-1,2-diamine N'-[5-(3,4-dimethylphenyl)-4-met…

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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) 3.25 7.09 -58.12 2 5 1 63 350.508 7 ↓
Hi High (pH 8-9.5) 3.25 4.95 -19.79 1 5 0 62 349.5 7 ↓
Hi High (pH 8-9.5) 3.25 6.21 -44.28 1 5 0 65 349.5 7 ↓

Analogs

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Popular Name: 5-(3,4-dimethylphenyl)-N-isopentyl-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(3,4-dimethylphenyl)-N-isopent…

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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) 4.13 6.75 -19.61 1 4 0 59 320.458 5 ↓

Analogs

15672001
15672001

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Popular Name: 5-(3,4-dimethylphenyl)-N-(3-methoxypropyl)-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(3,4-dimethylphenyl)-N-(3-meth…

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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) 2.73 4.37 -22.46 1 5 0 68 322.43 6 ↓

Analogs

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Popular Name: 5-(3,4-dimethylphenyl)-N,4-dimethyl-1,1-dioxo-isothiazol-3-amine 5-(3,4-dimethylphenyl)-N,4-dimet…

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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) 2.47 3.88 -20.85 1 4 0 59 264.35 2 ↓

Analogs

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Popular Name: N'-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-isothiazol-3-yl]-N,N-diethyl-propane-1,3-diamine N'-[5-(4-chlorophenyl)-4-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) 3.38 6.95 -63.7 2 5 1 63 370.926 8 ↓
Hi High (pH 8-9.5) 3.38 5.98 -49.62 1 5 0 65 369.918 8 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-N-isopropyl-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(4-chlorophenyl)-N-isopropyl-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) 3.00 4.44 -21.71 1 4 0 59 298.795 3 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-N-isopentyl-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(4-chlorophenyl)-N-isopentyl-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) 3.98 5.67 -21.6 1 4 0 59 326.849 5 ↓

Analogs

15672053
15672053

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Popular Name: 5-(4-chlorophenyl)-N-(3-methoxypropyl)-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(4-chlorophenyl)-N-(3-methoxyp…

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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) 2.58 3.44 -21.98 1 5 0 68 328.821 6 ↓

Analogs

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Popular Name: N-isopentyl-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-isothiazol-3-amine N-isopentyl-5-(4-methoxyphenyl)-…

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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) 3.36 4.67 -20.25 1 5 0 68 322.43 6 ↓

Analogs

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Popular Name: 5-(3-chlorophenyl)-N,N-diethyl-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(3-chlorophenyl)-N,N-diethyl-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) 3.30 5.99 -17.65 0 4 0 50 312.822 4 ↓

Analogs

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Popular Name: N-isopentyl-5-(4-isopropylphenyl)-4-methyl-1,1-dioxo-isothiazol-3-amine N-isopentyl-5-(4-isopropylphenyl…

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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) 4.81 7.27 -19.61 1 4 0 59 334.485 6 ↓

Analogs

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Popular Name: 5-(4-isopropylphenyl)-N,4-dimethyl-1,1-dioxo-isothiazol-3-amine 5-(4-isopropylphenyl)-N,4-dimeth…

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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) 3.16 4.4 -20.78 1 4 0 59 278.377 3 ↓

Analogs

20901096
20901096
20900792
20900792

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Popular Name: 4-methyl-1,1-dioxo-5-phenyl-N-sec-butyl-isothiazol-3-amine 4-methyl-1,1-dioxo-5-phenyl-N-se…

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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) 2.86 4.99 -20.16 1 4 0 59 278.377 4 ↓

Analogs

20900792
20900792

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Popular Name: 4-methyl-1,1-dioxo-5-phenyl-N-sec-butyl-isothiazol-3-amine 4-methyl-1,1-dioxo-5-phenyl-N-se…

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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) 2.86 4.99 -20.15 1 4 0 59 278.377 4 ↓

Analogs

20465466
20465466

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Popular Name: N-isopentyl-4-methyl-1,1-dioxo-5-phenyl-isothiazol-3-amine N-isopentyl-4-methyl-1,1-dioxo-5…

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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) 3.30 5.34 -20.06 1 4 0 59 292.404 5 ↓

Analogs

20465469
20465469

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Popular Name: N-(2-methoxyethyl)-4-methyl-1,1-dioxo-5-phenyl-isothiazol-3-amine N-(2-methoxyethyl)-4-methyl-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) 1.63 2.35 -19.53 1 5 0 68 280.349 5 ↓
Hi High (pH 8-9.5) 1.63 1.37 -42.61 0 5 -1 70 279.341 5 ↓

Analogs

20465520
20465520

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Popular Name: N-(3-isopropoxypropyl)-4-methyl-1,1-dioxo-5-phenyl-isothiazol-3-amine N-(3-isopropoxypropyl)-4-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) 2.64 4.66 -22.42 1 5 0 68 322.43 7 ↓

Analogs

20977159
20977159

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Popular Name: 5-(4-fluorophenyl)-N-(3-methoxypropyl)-4-methyl-1,1-dioxo-isothiazol-3-amine 5-(4-fluorophenyl)-N-(3-methoxyp…

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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) 2.07 2.98 -22.23 1 5 0 68 312.366 6 ↓

Parameters Provided:

ring.id = 82631
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 = 82631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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