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Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2R)-1,4-dioxan-2-yl]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) 1.76 4.66 -9.38 1 6 0 76 252.27 4 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2S)-1,4-dioxan-2-yl]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) 1.76 4.71 -9.31 1 6 0 76 252.27 4 ↓

Analogs

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Popular Name: N1-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2R)-1,4-dioxan-2-yl]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) 1.28 1.97 -5.33 3 4 0 57 222.288 3 ↓

Analogs

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Popular Name: N1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2S)-1,4-dioxan-2-yl]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) 1.28 2.02 -5.28 3 4 0 57 222.288 3 ↓

Analogs

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Popular Name: N1-[[(2R)-1,4-dioxan-2-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(2R)-1,4-dioxan-2-yl]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) 0.79 2.19 -9.85 3 7 0 102 253.258 4 ↓

Analogs

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Popular Name: N1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(2S)-1,4-dioxan-2-yl]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) 0.79 2.23 -9.84 3 7 0 102 253.258 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2R)-1,4-dioxan-2-yl]methylamino]benzonitrile 5-chloro-2-[[(2R)-1,4-dioxan-2-y…

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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) 1.78 4.24 -7.71 1 4 0 54 252.701 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2S)-1,4-dioxan-2-yl]methylamino]benzonitrile 5-chloro-2-[[(2S)-1,4-dioxan-2-y…

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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) 1.78 4.29 -7.69 1 4 0 54 252.701 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2R)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2R)-1,4-dioxan-2-y…

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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) 1.83 3.1 -12.36 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2S)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(2S)-1,4-dioxan-2-y…

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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) 1.83 3.15 -13.44 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2R)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(2R)-1,4-dioxan-2-y…

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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) 1.80 3 -13.1 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2S)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(2S)-1,4-dioxan-2-y…

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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) 1.80 3.05 -14.06 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(2R)-1,4-dioxan-2-yl]methylamino]benzoic 4-chloro-2-[[(2R)-1,4-dioxan-2-y…

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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) 2.12 4.65 -46.89 1 5 -1 71 270.692 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(2S)-1,4-dioxan-2-yl]methylamino]benzoic 4-chloro-2-[[(2S)-1,4-dioxan-2-y…

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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) 2.12 4.68 -47.31 1 5 -1 71 270.692 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(2R)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 4-chloro-2-[[(2R)-1,4-dioxan-2-y…

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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) 1.83 3.09 -12.53 3 4 0 57 286.784 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(2S)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 4-chloro-2-[[(2S)-1,4-dioxan-2-y…

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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) 1.83 3.14 -11.4 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 3-chloro-4-[[(2R)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 3-chloro-4-[[(2R)-1,4-dioxan-2-y…

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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) 1.83 3.12 -12.74 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 3-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]benzenecarbothioamide 3-chloro-4-[[(2S)-1,4-dioxan-2-y…

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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) 1.83 3.18 -12.56 3 4 0 57 286.784 4 ↓

Analogs

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Popular Name: 3-chloro-4-[[(2R)-1,4-dioxan-2-yl]methylamino]benzoic 3-chloro-4-[[(2R)-1,4-dioxan-2-y…

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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) 1.94 4.47 -49.87 1 5 -1 71 270.692 4 ↓

Analogs

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Popular Name: 3-chloro-4-[[(2S)-1,4-dioxan-2-yl]methylamino]benzoic 3-chloro-4-[[(2S)-1,4-dioxan-2-y…

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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) 1.94 4.53 -49.91 1 5 -1 71 270.692 4 ↓

Analogs

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Popular Name: 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3,5-difluoro-benzoic 4-[[(2R)-1,4-dioxan-2-yl]methyla…

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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) 1.52 3.93 -44.04 1 5 -1 71 272.227 4 ↓

Analogs

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Popular Name: 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3,5-difluoro-benzoic 4-[[(2S)-1,4-dioxan-2-yl]methyla…

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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) 1.52 3.99 -44.09 1 5 -1 71 272.227 4 ↓

Analogs

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Popular Name: 4-amino-2-[[(2R)-1,4-dioxan-2-yl]methylamino]benzoic 4-amino-2-[[(2R)-1,4-dioxan-2-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) 0.52 2.01 -55.24 3 6 -1 97 251.262 4 ↓
Lo Low (pH 4.5-6) 0.52 0.02 -9.74 4 6 0 94 252.27 4 ↓

Analogs

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Popular Name: 4-amino-2-[[(2S)-1,4-dioxan-2-yl]methylamino]benzoic 4-amino-2-[[(2S)-1,4-dioxan-2-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) 0.52 2.05 -55.67 3 6 -1 97 251.262 4 ↓
Lo Low (pH 4.5-6) 0.52 0.06 -9.85 4 6 0 94 252.27 4 ↓

Analogs

32714336
32714336
32714337
32714337

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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) 1.56 2.97 -7.39 3 6 0 83 280.324 6 ↓

Analogs

32714336
32714336
32714337
32714337

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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) 1.56 3.02 -7.39 3 6 0 83 280.324 6 ↓

Parameters Provided:

ring.id = 5594
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 = 5594 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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